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3-(cyclopentanecarboxamido)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
3-(cyclopentanecarboxamido)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
ID: BP-11736
Supplier:BroadPharm

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SMILES:n12c(c(C(=O)O)ccc2)nnc1NC(=O)C1CCCC1	
FORMULA: C13H14N4O3
MASS: 274.2753
EXACT MASS: 274.1065903
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    0.9737     0.9717     0.6032     1.5634     0.6007     0.0000 
   N   7    1.1941     1.6216     0.6500     2.1851     1.5409     1.0057 
   C   8    1.6200     2.1323     1.1823     2.6555     2.1241     1.6029 
   C   9    1.5863     1.0378     2.0069     0.5975     1.3019     1.8762 
   C  10    0.5975     1.0375     1.0952     1.1985     1.5363     1.5634 
   C  11    1.2000     1.0398     1.7919     0.6010     1.6200     1.9870 
   C  12    1.0378     1.1985     1.6200     1.0375     1.7889     1.9860 
   O  13    1.6618     2.2464     1.4204     2.6816     2.3908     1.9625 
   O  14    2.0740     1.5826     2.5521     1.0342     1.8972     2.4658 
   C  15    2.1839     2.6555     1.6846     3.2057     2.5567     1.9835 
   O  16    1.7995     1.1985     2.0657     1.0375     1.1619     1.7598 
   C  17    2.6864     3.1963     2.2351     3.7231     3.1395     2.5755 
   C  18    2.4426     2.8205     1.8716     3.4059     2.5941     1.9939 
   C  19    3.0276     3.4189     2.4654     4.0023     3.1890     2.5883 
   C  20    3.1522     3.6171     2.6454     4.1730     3.4785     2.8878 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    0.5975     0.0000 
   C   9    2.6555     3.1690     0.0000 
   C  10    1.5382     1.7919     1.7960     0.0000 
   C  11    2.3908     2.7630     1.0375     1.0378     0.0000 
   C  12    2.1239     2.3908     1.5829     0.6000     0.5975     0.0000 
   O  13    1.0375     0.6010     3.2466     1.6216     2.6555     2.1851 
   O  14    3.2019     3.6879     0.5959     2.1571     1.1965     1.7939 
   C  15    1.0378     0.6000     3.6915     2.3908     3.3495     2.9901 
   O  16    2.6816     3.2466     0.6010     2.1600     1.5869     2.0750 
   C  17    1.6034     1.0678     4.2339     2.8052     3.8087     3.3932 
   C  18    1.2504     1.0659     3.8290     2.7608     3.6409     3.3567 
   C  19    1.8336     1.5501     4.4285     3.3129     4.2221     3.9122 
   C  20    1.9956     1.5501     4.6505     3.3355     4.3124     3.9313 

              O  13      O  14      C  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    3.7068     0.0000 
   C  15    1.0398     4.2309     0.0000 
   O  16    3.4293     1.0363     3.7101     0.0000 
   C  17    1.2504     4.7557     0.6001     4.2850     0.0000 
   C  18    1.6033     4.3991     0.5967     3.7531     0.9708     0.0000 
   C  19    1.9973     4.9983     0.9684     4.3457     0.9726     0.5995 
   C  20    1.8341     5.1959     0.9684     4.6395     0.6008     0.9692 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    0.6000     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    0.2475734203
   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    0.0786405535
   O  16   -0.2404396454
   C  17    0.0091371503
   C  18    0.0091371503
   C  19    0.0005032747
   C  20    0.0005032747


BOND ANGLES
   2    1    3  Car  Nar  Car    107.932
   2    1   10  Car  Nar  Car    119.917
   3    1   10  Car  Nar  Car    132.151
   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    107.958
   1    3    7  Nar  Car  Nam    145.369
   6    3    7  Nar  Car  Nam    106.673
   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    108.186
   3    6    5  Car  Nar  Nar    107.768
   3    7    8  Car  Nam   C2    142.760
   7    8   13  Nam   C2   O2    119.917
   7    8   15  Nam   C2   C3    120.140
  13    8   15   O2   C2   C3    119.944
   4    9   14  Car  Cac O.co2    120.140
   4    9   16  Car  Cac O.co2    119.917
  14    9   16 O.co2  Cac O.co2    119.944
   1   10   12  Nar  Car  Car    120.140
   4   11   12  Car  Car  Car    119.917
  10   12   11  Car  Car  Car    120.140
   8   15   17   C2   C3   C3    125.676
   8   15   18   C2   C3   C3    125.912
  17   15   18   C3   C3   C3    108.412
  15   17   20   C3   C3   C3    107.492
  15   18   19   C3   C3   C3    108.108
  18   19   20   C3   C3   C3    107.803
  17   20   19   C3   C3   C3    108.185


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    179.974
  17   15    8   13      0.026
  18   15    8    7      0.026
  18   15    8   13    179.974
  20   17   15    8    179.974
  20   17   15   18      0.026
  19   18   15    8    179.974
  19   18   15   17      0.026
  20   19   18   15      0.026
  19   20   17   15      0.026
   2    5    6    3      0.026
  10   12   11    4      0.026
  18   19   20   17      0.026