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4-(1,2,4-triazol-1-yl)benzoic acid
4-(1,2,4-triazol-1-yl)benzoic acid ID: AN-13538
CAS:162848-16-0
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(=O)c1ccc(n2ncnc2)cc1	736531
FORMULA: C9H7N3O2
MASS: 189.1708
EXACT MASS: 189.0538265
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    4.5826     4.5826     0.0000 
   N   4    5.0881     5.3564     1.0000     0.0000 
   N   5    6.1914     6.0499     1.6180     1.6180     0.0000 
   C   6    3.6055     3.6055     1.0000     1.7820     2.5876     0.0000 
   C   7    3.0000     3.4641     1.7320     2.0886     3.3317     1.0000 
   C   8    3.4641     3.0000     1.7320     2.6767     3.0608     1.0000 
   C   9    1.7320     1.7320     3.0000     3.6779     4.5663     2.0000 
   C  10    2.0000     2.6457     2.6457     3.0883     4.2636     1.7320 
   C  11    2.6457     2.0000     2.6457     3.5129     4.0553     1.7320 
   C  12    5.3564     5.0881     1.0000     1.6180     0.9999     1.7820 
   C  13    1.0000     1.0000     4.0000     4.6586     5.5613     3.0000 
   C  14    6.0499     6.1914     1.6180     0.9999     1.0000     2.5876 
   H  15    3.3533     4.0130     1.8396     1.8744     3.3268     1.4157 
   H  16    4.0130     3.3533     1.8397     2.8379     2.8743     1.4158 
   H  17    1.7732     2.8291     3.1407     3.4493     4.7469     2.2900 
   H  18    2.8292     1.7733     3.1408     4.0544     4.4416     2.2901 
   H  19    5.3946     4.9251     1.4537     2.2160     1.4537     1.9763 
   H  20    6.5404     6.7654     2.2159     1.4537     1.4537     3.1609 
   H  21    0.6200     1.8396     5.1927     5.7081     6.7975     4.2100 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.7320     1.7320     0.0000 
   C  10    1.0000     2.0000     1.0000     0.0000 
   C  11    2.0000     1.0000     1.0000     1.7320     0.0000 
   C  12    2.6767     2.0886     3.6779     3.5129     3.0883     0.0000 
   C  13    2.6457     2.6457     1.0000     1.7320     1.7320     4.6586 
   C  14    3.0608     3.3317     4.5663     4.0553     4.2636     1.6180 
   H  15    0.6200     2.2900     2.2900     1.4158     2.6199     2.8378 
   H  16    2.2901     0.6201     2.2901     2.6200     1.4158     1.8744 
   H  17    1.4158     2.6199     1.4157     0.6200     2.2900     4.0543 
   H  18    2.6200     1.4158     1.4158     2.2901     0.6201     3.4493 
   H  19    2.9537     1.9696     3.6729     3.6765     2.9448     0.6200 
   H  20    3.5404     3.9406     5.1140     4.5404     4.8590     2.2159 
   H  21    3.6200     4.0130     2.2901     2.6200     3.1407     5.9485 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.5613     0.0000 
   H  15    3.1407     2.8743     0.0000 
   H  16    3.1408     3.3268     2.8059     0.0000 
   H  17    1.8396     4.4415     1.6200     3.2400     0.0000 
   H  18    1.8397     4.7469     3.2400     1.6200     2.8059     0.0000 
   H  19    4.6133     2.2160     3.2195     1.5862     4.2578     3.2062 
   H  20    6.1019     0.6200     3.2750     3.9467     4.8802     5.3542 
   H  21    1.4158     6.6689     3.9665     4.5380     2.3716     3.2380 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    2.7973     0.0000 
   H  21    5.9630     7.1604     0.0000 



ATOMIC CHARGES
   O   1   -0.4771244625
   O   2   -0.2451308191
   N   3   -0.2202957032
   N   4   -0.1535528014
   N   5   -0.2223936043
   C   6    0.0671334548
   C   7   -0.0354364375
   C   8   -0.0354364375
   C   9    0.0589607811
   C  10   -0.0457674919
   C  11   -0.0457674919
   C  12    0.1198507840
   C  13    0.3368033823
   C  14    0.1383571292
   H  15    0.0638915086
   H  16    0.0638915086
   H  17    0.0626282758
   H  18    0.0626282758
   H  19    0.1047906361
   H  20    0.1065613616
   H  21    0.2954081512


BOND ANGLES
  13    1   21   C2   O3   HO    120.001
   4    3    6  Nar  Nar  Car    126.001
   4    3   12  Nar  Nar  Car    107.997
   6    3   12  Car  Nar  Car    126.001
   3    4   14  Nar  Nar  Car    108.001
  12    5   14  Car  Nar  Car    108.000
   3    6    7  Nar  Car  Car    120.001
   3    6    8  Nar  Car  Car    120.001
   7    6    8  Car  Car  Car    119.999
   6    7   10  Car  Car  Car    120.001
   6    7   15  Car  Car   HC    119.998
  10    7   15  Car  Car   HC    120.002
   6    8   11  Car  Car  Car    120.001
   6    8   16  Car  Car   HC    120.002
  11    8   16  Car  Car   HC    119.997
  10    9   11  Car  Car  Car    119.999
  10    9   13  Car  Car   C2    120.001
  11    9   13  Car  Car   C2    120.001
   7   10    9  Car  Car  Car    120.001
   7   10   17  Car  Car   HC    120.002
   9   10   17  Car  Car   HC    119.998
   8   11    9  Car  Car  Car    120.001
   8   11   18  Car  Car   HC    119.997
   9   11   18  Car  Car   HC    120.002
   3   12    5  Nar  Car  Nar    108.001
   3   12   19  Nar  Car   HC    125.999
   5   12   19  Nar  Car   HC    126.000
   1   13    2   O3   C2   O2    119.999
   1   13    9   O3   C2  Car    120.001
   2   13    9   O2   C2  Car    120.001
   4   14    5  Nar  Car  Nar    108.000
   4   14   20  Nar  Car   HC    126.002
   5   14   20  Nar  Car   HC    125.997


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