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3-(cyclobutanecarboxamido)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
3-(cyclobutanecarboxamido)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
ID: BP-11856
Supplier:BroadPharm

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SMILES:n12c(c(C(=O)O)ccc2)nnc1NC(=O)C1CCC1	
FORMULA: C12H12N4O3
MASS: 260.2487
EXACT MASS: 260.0909403
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      N   5      N   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6010     0.0000 
   C   3    0.6007     0.9718     0.0000 
   C   4    1.0398     0.6000     1.5393     0.0000 
   N   5    0.9718     0.5989     0.9726     1.0949     0.0000 
   N   6    0.9706     0.9708     0.5991     1.5628     0.6024     0.0000 
   N   7    1.1941     1.6216     0.6500     2.1851     1.5409     1.0021 
   C   8    1.6217     2.1346     1.1850     2.6573     2.1273     1.6029 
   C   9    1.5863     1.0378     2.0069     0.5975     1.3019     1.8769 
   C  10    0.6011     1.0417     1.0977     1.2021     1.5403     1.5634 
   C  11    1.2000     1.0398     1.7919     0.6010     1.6200     1.9855 
   C  12    1.0399     1.2021     1.6217     1.0417     1.7924     1.9860 
   O  13    1.6618     2.2464     1.4204     2.6816     2.3908     1.9585 
   O  14    2.0740     1.5826     2.5521     1.0342     1.8972     2.4663 
   C  15    2.1851     2.6573     1.6865     3.2072     2.5594     1.9835 
   O  16    1.7959     1.1949     2.0628     1.0333     1.1598     1.7598 
   C  17    3.0036     3.4374     2.4692     4.0069     3.2600     2.6611 
   C  18    2.7257     3.2259     2.2604     3.7599     3.1519     2.5785 
   C  19    2.5180     2.9046     1.9517     3.4881     2.6852     2.0833 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    0.6011     0.0000 
   C   9    2.6555     3.1712     0.0000 
   C  10    1.5393     1.7919     1.7996     0.0000 
   C  11    2.3908     2.7640     1.0375     1.0399     0.0000 
   C  12    2.1247     2.3908     1.5870     0.6000     0.6011     0.0000 
   O  13    1.0375     0.5974     3.2466     1.6200     2.6555     2.1839 
   O  14    3.2019     3.6898     0.5959     2.1602     1.1965     1.7976 
   C  15    1.0399     0.6000     3.6934     2.3908     3.3503     2.9901 
   O  16    2.6790     3.2466     0.5974     2.1600     1.5828     2.0750 
   C  17    1.8219     1.4458     4.4630     3.2357     4.1835     3.8353 
   C  18    1.6221     1.1041     4.2637     2.8608     3.8587     3.4517 
   C  19    1.3243     1.1057     3.9160     2.8243     3.7149     3.4215 

              O  13      O  14      C  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    3.7068     0.0000 
   C  15    1.0377     4.2326     0.0000 
   O  16    3.4260     1.0342     3.7101     0.0000 
   C  17    1.8206     5.0199     0.8458     4.4197     0.0000 
   C  18    1.3243     4.7910     0.5951     4.2994     0.5981     0.0000 
   C  19    1.6221     4.4844     0.5981     3.8428     0.6010     0.8458 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   N   1   -0.2590469244
   C   2    0.1777285789
   C   3    0.2483967229
   C   4    0.1159617844
   N   5   -0.1268265986
   N   6   -0.1104511178
   N   7   -0.1430303738
   C   8    0.2475734214
   C   9    0.3907354238
   C  10    0.0841561382
   C  11    0.0112348853
   C  12    0.0194375963
   O  13   -0.2729116481
   O  14   -0.2404396454
   C  15    0.0786408332
   O  16   -0.2404396454
   C  17    0.0009814663
   C  18    0.0091495515
   C  19    0.0091495515


BOND ANGLES
   2    1    3  Car  Nar  Car    107.932
   2    1   10  Car  Nar  Car    120.118
   3    1   10  Car  Nar  Car    131.950
   1    2    4  Nar  Car  Car    119.944
   1    2    5  Nar  Car  Nar    108.156
   4    2    5  Car  Car  Nar    131.900
   1    3    6  Nar  Car  Nar    108.000
   1    3    7  Nar  Car  Nam    145.369
   6    3    7  Nar  Car  Nam    106.631
   2    4    9  Car  Car  Cac    120.140
   2    4   11  Car  Car  Car    119.944
   9    4   11  Cac  Car  Car    119.917
   2    5    6  Car  Nar  Nar    107.820
   3    6    5  Car  Nar  Nar    108.092
   3    7    8  Car  Nam   C2    142.559
   7    8   13  Nam   C2   O2    119.917
   7    8   15  Nam   C2   C3    119.939
  13    8   15   O2   C2   C3    120.145
   4    9   14  Car  Cac O.co2    120.140
   4    9   16  Car  Cac O.co2    119.716
  14    9   16 O.co2  Cac O.co2    120.145
   1   10   12  Nar  Car  Car    119.939
   4   11   12  Car  Car  Car    120.118
  10   12   11  Car  Car  Car    119.939
   8   15   18   C2   C3   C3    135.000
   8   15   19   C2   C3   C3    134.715
  18   15   19   C3   C3   C3     90.285
  18   17   19   C3   C3   C3     89.715
  15   18   17   C3   C3   C3     90.285
  15   19   17   C3   C3   C3     89.715


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