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2-piperazin-1-yl-5-(trifluoromethyl)-1,3,4-thiadiazole
2-piperazin-1-yl-5-(trifluoromethyl)-1,3,4-thiadiazole ID: AN-27863
CAS:562858-09-7
Supplier:AN PharmaTech Co Ltd

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SMILES:s1c(N2CCNCC2)nnc1C(F)(F)F	2146069
FORMULA: C7H9F3N4S
MASS: 238.2334
EXACT MASS: 238.0500020
INTERATOMIC DISTANCES

              S   1      F   2      F   3      F   4      N   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   F   2    2.7113     0.0000 
   F   3    2.4070     1.4142     0.0000 
   F   4    1.5992     1.4142     2.0000     0.0000 
   N   5    1.7819     4.4818     3.9455     3.3489     0.0000 
   N   6    3.6778     6.3807     5.9421     5.1240     2.0000     0.0000 
   N   7    1.6180     3.5740     2.5877     2.9488     1.7819     3.6778 
   N   8    1.6180     2.7113     1.5992     2.4070     2.5876     4.5663 
   C   9    2.6766     5.3052     4.5810     4.2732     1.0000     1.7320 
   C  10    2.0885     4.7267     4.4743     3.4191     1.0000     1.7320 
   C  11    3.0882     5.7144     5.4672     4.3829     1.7320     1.0000 
   C  12    3.5128     6.2015     5.5548     5.0775     1.7320     1.0000 
   C  13    0.9999     3.5739     2.9488     2.5876     1.0000     3.0000 
   C  14    1.0000     2.0000     1.4142     1.4142     2.5876     4.5663 
   C  15    1.7820     1.0000     1.0000     1.0000     3.5201     5.4573 
   H  16    3.1692     5.7129     4.8706     4.7667     1.5968     2.0295 
   H  17    2.4137     4.9175     4.0849     4.0022     1.0812     2.3451 
   H  18    1.5290     4.1178     3.9350     2.7998     1.0813     2.3451 
   H  19    2.2947     4.7687     4.6985     3.3938     1.5968     2.0295 
   H  20    4.1270     6.8200     6.1692     5.6833     2.3451     1.0812 
   H  21    3.7557     6.3820     5.6097     5.3500     2.0296     1.5967 
   H  22    3.0540     5.5528     5.4610     4.1736     2.0296     1.5967 
   H  23    3.6802     6.2679     6.0710     4.9113     2.3451     1.0813 
   H  24    4.2848     6.9809     6.5615     5.7046     2.6200     0.6200 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    1.0000     0.0000 
   C   9    2.0885     3.0608     0.0000 
   C  10    2.6766     3.3317     1.7320     0.0000 
   C  11    3.5128     4.2636     2.0000     1.0000     0.0000 
   C  12    3.0882     4.0553     1.0000     2.0000     1.7320     0.0000 
   C  13    0.9999     1.6180     1.7320     1.7320     2.6457     2.6457 
   C  14    1.6180     1.0000     3.3317     3.0608     4.0553     4.2636 
   C  15    2.5876     1.7820     4.3154     3.8542     4.8529     5.2267 
   H  16    2.2947     3.2946     0.6200     2.3451     2.5068     1.0812 
   H  17    1.5289     2.5233     0.6200     2.0294     2.5067     1.5967 
   H  18    2.4138     2.9195     2.0295     0.6200     1.5967     2.5068 
   H  19    3.1692     3.7158     2.3451     0.6200     1.0812     2.5068 
   H  20    3.6801     4.6574     1.5967     2.5067     2.0294     0.6200 
   H  21    3.0540     4.0507     1.0813     2.5068     2.3451     0.6200 
   H  22    3.7557     4.4001     2.5068     1.0813     0.6200     2.3451 
   H  23    4.1270     4.8834     2.5068     1.5967     0.6200     2.0295 
   H  24    4.2848     5.1830     2.2901     2.2901     1.4158     1.4158 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.6180     0.0000 
   C  15    2.5876     1.0000     0.0000 
   H  16    2.1829     3.7158     4.7140     0.0000 
   H  17    1.4155     2.9194     3.9182     0.7971     0.0000 
   H  18    1.4156     2.5233     3.2652     2.6463     2.1561     0.0000 
   H  19    2.1829     3.2946     3.9746     2.9532     2.6462     0.7971 
   H  20    3.2657     4.8834     5.8464     1.5278     2.1652     3.0556 
   H  21    2.8114     4.4001     5.3894     0.7847     1.5279     2.9499 
   H  22    2.8114     4.0507     4.7561     3.0557     2.9498     1.5279 
   H  23    3.2657     4.6574     5.4304     2.9499     3.0556     2.1652 
   H  24    3.6200     5.1830     6.0661     2.4959     2.9097     2.9097 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.9498     0.0000 
   H  21    3.0557     0.7970     0.0000 
   H  22    0.7847     2.6462     2.9532     0.0000 
   H  23    1.5278     2.1561     2.6463     0.7970     0.0000 
   H  24    2.4959     1.2045     1.9202     1.9202     1.2046     0.0000 




ATOMIC CHARGES
   S   1   -0.0267406824
   F   2   -0.1638999034
   F   3   -0.1638999034
   F   4   -0.1638999034
   N   5   -0.3057875611
   N   6   -0.3130077439
   N   7   -0.1255519889
   N   8   -0.1355329303
   C   9    0.0265809365
   C  10    0.0265809365
   C  11    0.0117496423
   C  12    0.0117496423
   C  13    0.1844290087
   C  14    0.2062327691
   C  15    0.4425159161
   H  16    0.0476720228
   H  17    0.0476720228
   H  18    0.0476720228
   H  19    0.0476720228
   H  20    0.0439368521
   H  21    0.0439368521
   H  22    0.0439368521
   H  23    0.0439368521
   H  24    0.1220462658


BOND ANGLES
  13    1   14  Car   S2  Car    107.998
   9    5   10   C3  Npl   C3    119.999
   9    5   13   C3  Npl  Car    120.001
  10    5   13   C3  Npl  Car    120.001
  11    6   12   C3   N3   C3    119.999
  11    6   24   C3   N3   HC    120.001
  12    6   24   C3   N3   HC    120.001
   8    7   13  Nar  Nar  Car    107.998
   7    8   14  Nar  Nar  Car    107.998
   5    9   12  Npl   C3   C3    120.001
   5    9   16  Npl   C3   HC    160.002
   5    9   17  Npl   C3   HC     79.995
  12    9   16   C3   C3   HC     79.997
  12    9   17   C3   C3   HC    160.004
  16    9   17   HC   C3   HC     80.007
   5   10   11  Npl   C3   C3    120.001
   5   10   18  Npl   C3   HC     80.004
   5   10   19  Npl   C3   HC    160.002
  11   10   18   C3   C3   HC    159.996
  11   10   19   C3   C3   HC     79.997
  18   10   19   HC   C3   HC     79.999
   6   11   10   N3   C3   C3    120.001
   6   11   22   N3   C3   HC    159.993
   6   11   23   N3   C3   HC     80.004
  10   11   22   C3   C3   HC     80.006
  10   11   23   C3   C3   HC    159.996
  22   11   23   HC   C3   HC     79.990
   6   12    9   N3   C3   C3    120.001
   6   12   20   N3   C3   HC     79.995
   6   12   21   N3   C3   HC    159.993
   9   12   20   C3   C3   HC    160.004
   9   12   21   C3   C3   HC     80.006
  20   12   21   HC   C3   HC     79.998
   1   13    5   S2  Car  Npl    125.997
   1   13    7   S2  Car  Nar    108.007
   5   13    7  Npl  Car  Nar    125.997
   1   14    8   S2  Car  Nar    107.998
   1   14   15   S2  Car   C3    126.000
   8   14   15  Nar  Car   C3    126.001
   2   15    3    F   C3    F     90.000
   2   15    4    F   C3    F     90.000
   2   15   14    F   C3  Car    179.974
   3   15    4    F   C3    F    179.974
   3   15   14    F   C3  Car     90.000
   4   15   14    F   C3  Car     90.000


TORSION ANGLES
  14    1   13    5    179.974
  14    1   13    7      0.026
  13    1   14    8      0.026
  13    1   14   15    179.974
  10    5    9   12      0.026
  10    5    9   16    179.974
  10    5    9   17    179.974
  13    5    9   12    179.974
  13    5    9   16      0.026
  13    5    9   17      0.026
   9    5   10   11      0.026
   9    5   10   18    179.974
   9    5   10   19    179.974
  13    5   10   11    179.974
  13    5   10   18      0.026
  13    5   10   19      0.026
   9    5   13    1    179.974
   9    5   13    7      0.026
  10    5   13    1      0.026
  10    5   13    7    179.974
  12    6   11   10      0.026
  12    6   11   22    179.974
  12    6   11   23    179.974
  24    6   11   10    179.974
  24    6   11   22      0.026
  24    6   11   23      0.026
  11    6   12    9      0.026
  11    6   12   20    179.974
  11    6   12   21    179.974
  24    6   12    9    179.974
  24    6   12   20      0.026
  24    6   12   21      0.026
  13    7    8   14      0.026
   8    7   13    1      0.026
   8    7   13    5    179.974
   7    8   14    1      0.026
   7    8   14   15    179.974
   5    9   12    6      0.026
   5    9   12   20    179.974
   5    9   12   21    179.974
  16    9   12    6    179.974
  16    9   12   20      0.026
  16    9   12   21      0.026
  17    9   12    6    179.974
  17    9   12   20      0.026
  17    9   12   21      0.026
   5   10   11    6      0.026
   5   10   11   22    179.974
   5   10   11   23    179.974
  18   10   11    6    179.974
  18   10   11   22      0.026
  18   10   11   23      0.026
  19   10   11    6    179.974
  19   10   11   22      0.026
  19   10   11   23      0.026
   1   14   15    2    179.974
   1   14   15    3    179.974
   1   14   15    4      0.026
   8   14   15    2      0.026
   8   14   15    3      0.026
   8   14   15    4    179.974