Sign In Join Free

Products Information

3-(isobutyramido)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
3-(isobutyramido)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
ID: BP-11695
Supplier:BroadPharm

Get a quote


SMILES:n12c(c(C(=O)O)ccc2)nnc1NC(=O)C(C)C	
FORMULA: C11H12N4O3
MASS: 248.2380
EXACT MASS: 248.0909403
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      N   5      N   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.5975     0.0000 
   C   3    0.6007     0.9701     0.0000 
   C   4    1.0378     0.6000     1.5382     0.0000 
   N   5    0.9719     0.6021     0.9727     1.0966     0.0000 
   N   6    0.9706     0.9717     0.5991     1.5634     0.6025     0.0000 
   N   7    1.1941     1.6200     0.6500     2.1839     1.5409     1.0021 
   C   8    1.6216     2.1323     1.1850     2.6555     2.1273     1.6028 
   C   9    1.5863     1.0398     2.0069     0.6010     1.3019     1.8769 
   C  10    0.6010     1.0375     1.0976     1.1985     1.5403     1.5634 
   C  11    1.2000     1.0378     1.7919     0.5975     1.6200     1.9855 
   C  12    1.0398     1.1985     1.6216     1.0375     1.7924     1.9860 
   O  13    1.6618     2.2433     1.4204     2.6791     2.3908     1.9585 
   O  14    2.0740     1.5840     2.5521     1.0363     1.8972     2.4663 
   C  15    2.1851     2.6555     1.6865     3.2057     2.5594     1.9834 
   O  16    1.7960     1.1985     2.0628     1.0375     1.1598     1.7598 
   C  17    2.3910     2.7640     1.8179     3.3503     2.5365     1.9343 
   C  18    2.6573     3.1712     2.2155     3.6934     3.1279     2.5655 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    0.6010     0.0000 
   C   9    2.6555     3.1711     0.0000 
   C  10    1.5393     1.7919     1.7995     0.0000 
   C  11    2.3908     2.7640     1.0375     1.0398     0.0000 
   C  12    2.1247     2.3908     1.5869     0.6000     0.6010     0.0000 
   O  13    1.0375     0.5975     3.2466     1.6200     2.6555     2.1839 
   O  14    3.2019     3.6897     0.5959     2.1601     1.1965     1.7975 
   C  15    1.0398     0.6000     3.6934     2.3908     3.3503     2.9901 
   O  16    2.6791     3.2466     0.5975     2.1600     1.5829     2.0750 
   C  17    1.2000     1.0377     3.7724     2.7159     3.5898     3.3107 
   C  18    1.5891     1.0399     4.2105     2.7640     3.7724     3.3503 

              O  13      O  14      C  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    3.7068     0.0000 
   C  15    1.0378     4.2325     0.0000 
   O  16    3.4261     1.0342     3.7101     0.0000 
   C  17    1.5836     4.3430     0.5974     3.6934     0.0000 
   C  18    1.2000     4.7286     0.6011     4.2674     1.0375     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   -0.1430303729
   C   8    0.2475737085
   C   9    0.3907354238
   C  10    0.0841561382
   C  11    0.0112348853
   C  12    0.0194375963
   O  13   -0.2729116469
   O  14   -0.2404396454
   C  15    0.0786654026
   O  16   -0.2404396454
   C  17    0.0096278554
   C  18    0.0096278554


BOND ANGLES
   2    1    3  Car  Nar  Car    108.128
   2    1   10  Car  Nar  Car    119.917
   3    1   10  Car  Nar  Car    131.955
   1    2    4  Nar  Car  Car    120.140
   1    2    5  Nar  Car  Nar    108.227
   4    2    5  Car  Car  Nar    131.634
   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    119.944
   2    4   11  Car  Car  Car    120.140
   9    4   11  Cac  Car  Car    119.917
   2    5    6  Car  Nar  Nar    107.545
   3    6    5  Car  Nar  Nar    108.101
   3    7    8  Car  Nam   C2    142.563
   7    8   13  Nam   C2   O2    119.917
   7    8   15  Nam   C2   C3    119.944
  13    8   15   O2   C2   C3    120.140
   4    9   14  Car  Cac O.co2    119.944
   4    9   16  Car  Cac O.co2    119.917
  14    9   16 O.co2  Cac O.co2    120.140
   1   10   12  Nar  Car  Car    119.944
   4   11   12  Car  Car  Car    119.917
  10   12   11  Car  Car  Car    119.944
   8   15   17   C2   C3   C3    120.145
   8   15   18   C2   C3   C3    119.939
  17   15   18   C3   C3   C3    119.917


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
  17   15    8    7      0.026
  17   15    8   13    179.974
  18   15    8    7    179.974
  18   15    8   13      0.026
   2    5    6    3      0.026
  10   12   11    4      0.026