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3-(cyclopentanecarboxamido)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
3-(cyclopentanecarboxamido)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
ID: BP-11875
Supplier:BroadPharm

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SMILES:c1(cn2c(cc1)nnc2NC(=O)C1CCCC1)C(=O)O	
FORMULA: C13H14N4O3
MASS: 274.2753
EXACT MASS: 274.1065903
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   N   3    1.0392     0.6000     0.0000 
   C   4    1.2001     1.0393     0.6001     0.0000 
   C   5    1.0393     1.2001     1.0393     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0393     0.6001     0.0000 
   C   7    1.6205     1.0963     0.6000     0.9708     1.5384     1.7913 
   N   8    1.9853     1.5627     0.9708     0.9708     1.5627     1.9853 
   N   9    1.7912     1.5384     0.9708     0.5999     1.0962     1.6205 
   N  10    2.1238     1.5383     1.1935     1.6207     2.1843     2.3902 
   C  11    2.3902     1.7913     1.6207     2.1329     2.6558     2.7632 
   C  12    2.9895     2.3902     2.1842     2.6558     3.2059     3.3495 
   O  13    2.1847     1.6209     1.6622     2.2459     2.6813     2.6559 
   C  14    3.3949     2.8067     2.6886     3.1980     3.7248     3.8109 
   C  15    3.9333     3.3374     3.1550     3.6197     4.1755     4.3149 
   C  16    3.9141     3.3148     3.0299     3.4212     4.0046     4.2243 
   C  17    3.3589     2.7631     2.4447     2.8224     3.4078     3.6430 
   C  18    0.6000     1.0392     1.5874     1.8000     1.5875     1.0392 
   O  19    1.0391     1.5874     2.0784     2.1633     1.8000     1.1999 
   O  20    1.0392     1.2000     1.8000     2.1634     2.0785     1.5874 

              C   7      N   8      N   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    0.6000     0.0000 
   N   9    0.9708     0.6000     0.0000 
   N  10    0.6500     1.0028     1.5387     0.0000 
   C  11    1.1842     1.6025     2.1242     0.6000     0.0000 
   C  12    1.6859     1.9831     2.5563     1.0392     0.6000     0.0000 
   O  13    1.4208     1.9595     2.3894     1.0374     0.5979     1.0375 
   C  14    2.2377     2.5754     3.1398     1.6059     1.0691     0.5999 
   C  15    2.6489     2.8895     3.4799     1.9990     1.5526     0.9708 
   C  16    2.4684     2.5903     3.1902     1.8365     1.5526     0.9708 
   C  17    1.8743     1.9949     2.5945     1.2531     1.0691     0.5999 
   C  18    2.1326     2.5536     2.3901     2.5559     2.7157     3.3105 
   O  19    2.6555     3.0166     2.7630     3.1235     3.3104     3.9068 
   O  20    2.2462     2.7570     2.7157     2.5319     2.5559     3.1236 

              O  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14    1.2520     0.0000 
   C  15    1.8353     0.6001     0.0000 
   C  16    1.9974     0.9709     0.6000     0.0000 
   C  17    1.6040     0.9708     0.9709     0.6001     0.0000 
   C  18    2.3911     3.6406     4.2113     4.2671     3.7443     0.0000 
   O  19    2.9903     4.2404     4.8110     4.8600     4.3297     0.5999 
   O  20    2.1252     3.3669     3.9581     4.0943     3.6209     0.6000 

              O  19      O  20
              ----------------------
   O  19    0.0000 
   O  20    1.0391     0.0000 



ATOMIC CHARGES
   C   1    0.0974756379
   C   2    0.0906963508
   N   3   -0.2590047173
   C   4    0.1713931779
   C   5    0.0395178036
   C   6    0.0112561430
   C   7    0.2483971742
   N   8   -0.1104537032
   N   9   -0.1270467916
   N  10   -0.1430303723
   C  11    0.2475734203
   C  12    0.0786405535
   O  13   -0.2729116481
   C  14    0.0091371503
   C  15    0.0005032747
   C  16    0.0005032747
   C  17    0.0091371503
   C  18    0.3892102515
   O  19   -0.2404970652
   O  20   -0.2404970652


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   6    1   18  Car  Car  Cac    119.999
   2    1   18  Car  Car  Cac    120.001
   1    2    3  Car  Car  Nar    120.001
   2    3    7  Car  Nar  Car    132.005
   4    3    7  Car  Nar  Car    107.991
   2    3    4  Car  Nar  Car    120.003
   3    4    9  Nar  Car  Nar    107.997
   5    4    9  Car  Car  Nar    132.007
   3    4    5  Nar  Car  Car    119.996
   4    5    6  Car  Car  Car    119.996
   1    6    5  Car  Car  Car    120.003
   3    7    8  Nar  Car  Nar    108.003
   3    7   10  Nar  Car  Nam    145.375
   8    7   10  Nar  Car  Nam    106.621
   7    8    9  Car  Nar  Nar    107.999
   4    9    8  Car  Nar  Nar    108.010
   7   10   11  Car  Nam   C2    142.621
  10   11   12  Nam   C2   C3    120.001
  10   11   13  Nam   C2   O2    119.995
  12   11   13   C3   C2   O2    120.004
  11   12   14   C2   C3   C3    125.995
  11   12   17   C2   C3   C3    125.995
  14   12   17   C3   C3   C3    108.010
  12   14   15   C3   C3   C3    107.998
  14   15   16   C3   C3   C3    107.997
  15   16   17   C3   C3   C3    107.997
  12   17   16   C3   C3   C3    107.998
   1   18   19  Car  Cac O.co2    120.001
   1   18   20  Car  Cac O.co2    119.999
  19   18   20 O.co2  Cac O.co2    120.001


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