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4-amino-5-(2,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
4-amino-5-(2,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
ID: BP-11237
Supplier:BroadPharm

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SMILES:n1nc(n(c1c1c(cc(cc1)OC)OC)N)S	
FORMULA: C10H12N4O2S
MASS: 252.2929
EXACT MASS: 252.0680966
INTERATOMIC DISTANCES

              N   1      N   2      C   3      N   4      C   5      S   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    1.2500     0.0000 
   C   3    2.0226     1.2500     0.0000 
   N   4    2.0225     2.0225     1.2500     0.0000 
   C   5    1.2500     2.0225     2.0225     1.2499     0.0000 
   S   6    3.2345     2.2275     1.2500     2.2275     3.2345     0.0000 
   C   7    2.2275     3.2345     3.2345     2.2275     1.2500     4.4002 
   C   8    3.3458     4.1646     3.8260     2.6107     2.1650     4.8178 
   C   9    4.3910     5.3294     5.0692     3.8604     3.3072     6.0661 
   C  10    4.5973     5.7078     5.7078     4.5973     3.7500     6.8217 
   C  11    3.8604     5.0692     5.3295     4.3910     3.3072     6.5335 
   C  12    2.6107     3.8260     4.1647     3.3458     2.1651     5.3943 
   O  13    5.8232     6.9517     6.9517     5.8232     5.0000     8.0505 
   C  14    6.3601     7.5624     7.7392     6.6955     5.7282     8.9014 
   O  15    3.7454     4.2255     3.5274     2.2957     2.4999     4.2616 
   C  16    4.9949     5.4245     4.6159     3.4369     3.7500     5.1670 
   N  17    3.2346     3.2345     2.2275     1.2501     2.2275     2.7195 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.2500     0.0000 
   C   9    2.1650     1.2500     0.0000 
   C  10    2.5000     2.1650     1.2500     0.0000 
   C  11    2.1651     2.5000     2.1651     1.2501     0.0000 
   C  12    1.2501     2.1651     2.5000     2.1651     1.2500     0.0000 
   O  13    3.7500     3.3072     2.1650     1.2500     2.1651     3.3072 
   C  14    4.5070     4.3301     3.3072     2.1651     2.5000     3.7500 
   O  15    2.1650     1.2500     2.1650     3.3071     3.7500     3.3072 
   C  16    3.3072     2.1651     2.5000     3.7500     4.5070     4.3302 
   N  17    2.7194     2.4885     3.6488     4.6516     4.7792     3.9648 

              O  13      C  14      O  15      C  16      N  17
              -------------------------------------------------------
   O  13    0.0000 
   C  14    1.2501     0.0000 
   O  15    4.3301     5.4486     0.0000 
   C  16    4.5069     5.7283     1.2501     0.0000 
   N  17    5.7832     6.8160     1.5988     2.4578     0.0000 



ATOMIC CHARGES
   N   1   -0.1266772110
   N   2   -0.1198458817
   C   3    0.2196972349
   N   4   -0.1950352369
   C   5    0.1861438150
   S   6   -0.0078206996
   C   7    0.0714200717
   C   8    0.1446727003
   C   9    0.0738500840
   C  10    0.1417652707
   C  11    0.0372051688
   C  12    0.0092440288
   O  13   -0.4713232496
   C  14    0.2524685401
   O  15   -0.4712220629
   C  16    0.2524704748
   N  17    0.0029869525


BOND ANGLES
   2    1    5  Nar  Nar  Car    107.997
   1    2    3  Nar  Nar  Car    108.002
   2    3    4  Nar  Car  Nar    107.997
   2    3    6  Nar  Car   S3    125.998
   4    3    6  Nar  Car   S3    126.005
   3    4    5  Car  Nar  Car    108.004
   3    4   17  Car  Nar   N3    125.997
   5    4   17  Car  Nar   N3    125.999
   1    5    4  Nar  Car  Nar    108.001
   4    5    7  Nar  Car  Car    126.001
   1    5    7  Nar  Car  Car    125.998
   8    7   12  Car  Car  Car    120.001
   5    7    8  Car  Car  Car    120.001
   5    7   12  Car  Car  Car    119.998
   7    8    9  Car  Car  Car    120.001
   7    8   15  Car  Car   O3    119.999
   9    8   15  Car  Car   O3    120.001
   8    9   10  Car  Car  Car    120.001
   9   10   11  Car  Car  Car    120.001
   9   10   13  Car  Car   O3    120.001
  11   10   13  Car  Car   O3    119.998
  10   11   12  Car  Car  Car    119.998
   7   12   11  Car  Car  Car    119.998
  10   13   14  Car   O3   C3    119.998
   8   15   16  Car   O3   C3    120.001


TORSION ANGLES
   5    1    2    3      0.026
   1    2    3    4      0.026
   1    2    3    6    179.974
   2    3    4    5      0.026
   2    3    4   17    179.974
   6    3    4    5    179.974
   6    3    4   17      0.026
   3    4    5    1      0.026
   3    4    5    7    179.974
  17    4    5    1    179.974
  17    4    5    7      0.026
   2    1    5    4      0.026
   2    1    5    7    179.974
  12    7    8    9      0.026
  12    7    8   15    179.974
   5    7    8    9    179.974
   5    7    8   15      0.026
   7    8    9   10      0.026
  15    8    9   10    179.974
   8    9   10   11      0.026
   8    9   10   13    179.974
   9   10   11   12      0.026
  13   10   11   12    179.974
  10   11   12    7      0.026
   8    7   12   11      0.026
   5    7   12   11    179.974
   9   10   13   14    179.974
  11   10   13   14      0.026
   7    8   15   16    179.974
   9    8   15   16      0.026
   4    5    7    8      0.026
   4    5    7   12    179.974
   1    5    7    8    179.974
   1    5    7   12      0.026