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3-(2-cyclopropylacetamido)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
3-(2-cyclopropylacetamido)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
ID: BP-11737
Supplier:BroadPharm

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SMILES:c1(cn2c(cc1)nnc2NC(=O)CC1CC1)C(=O)O	
FORMULA: C12H12N4O3
MASS: 260.2487
EXACT MASS: 260.0909403
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    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     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     0.6000     1.0963     1.6205 
   N  10    2.1238     1.5383     1.1935     1.6207     2.1842     2.3902 
   C  11    2.3902     1.7913     1.6207     2.1329     2.6558     2.7632 
   C  12    2.9895     2.3902     2.1843     2.6558     3.2059     3.3496 
   C  13    3.3590     2.7632     2.4448     2.8225     3.4079     3.6431 
   O  14    2.1848     1.6210     1.6623     2.2459     2.6814     2.6560 
   C  15    3.9344     3.3428     2.9889     3.3164     3.9120     4.1886 
   C  16    3.5343     2.9612     2.5402     2.8035     3.4033     3.7280 
   C  17    0.6000     1.0392     1.5874     1.8000     1.5874     1.0392 
   O  18    1.0392     1.5874     2.0784     2.1633     1.8000     1.2000 
   O  19    1.1140     1.3334     1.9324     2.2700     2.1485     1.6309 

              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     2.1243     0.6001     0.0000 
   C  12    1.6860     1.9831     2.5564     1.0393     0.6000     0.0000 
   C  13    1.8744     1.9951     2.5947     1.2532     1.0692     0.6000 
   O  14    1.4209     1.9596     2.3895     1.0375     0.5979     1.0374 
   C  15    2.4011     2.4233     3.0176     1.8130     1.6687     1.1591 
   C  16    1.9407     1.8744     2.4582     1.4306     1.4840     1.1592 
   C  17    2.1326     2.5536     2.3901     2.5559     2.7157     3.3105 
   O  18    2.6556     3.0167     2.7631     3.1236     3.3105     3.9068 
   O  19    2.3935     2.8949     2.8328     2.6904     2.7169     3.2837 

              C  13      O  14      C  15      C  16      C  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    1.6040     0.0000 
   C  15    0.6000     2.1897     0.0000 
   C  16    0.6001     2.0706     0.6000     0.0000 
   C  17    3.7444     2.3912     4.3359     3.9859     0.0000 
   O  18    4.3299     2.9906     4.9178     4.5486     0.6000     0.0000 
   O  19    3.7821     2.2826     4.3819     4.1048     0.6042     0.9529 

              O  19
              -----------
   O  19    0.0000 



ATOMIC CHARGES
   C   1    0.0974756379
   C   2    0.0906963508
   N   3   -0.2590047169
   C   4    0.1713931779
   C   5    0.0395178036
   C   6    0.0112561430
   C   7    0.2483972824
   N   8   -0.1104537027
   N   9   -0.1270467916
   N  10   -0.1430197772
   C  11    0.2480521313
   C  12    0.0872613918
   C  13    0.0091499238
   O  14   -0.2728981668
   C  15    0.0005035958
   C  16    0.0005035958
   C  17    0.3892102515
   O  18   -0.2404970652
   O  19   -0.2404970652


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   6    1   17  Car  Car  Cac    119.999
   2    1   17  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    107.996
   2    3    4  Car  Nar  Car    119.999
   3    4    9  Nar  Car  Nar    107.999
   5    4    9  Car  Car  Nar    132.001
   3    4    5  Nar  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   1    6    5  Car  Car  Car    119.999
   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    108.003
   7   10   11  Car  Nam   C2    142.616
  10   11   12  Nam   C2   C3    119.996
  10   11   14  Nam   C2   O2    120.008
  12   11   14   C3   C2   O2    119.996
  11   12   13   C2   C3   C3    126.003
  12   13   15   C3   C3   C3    150.009
  12   13   16   C3   C3   C3    149.995
  15   13   16   C3   C3   C3     59.996
  13   15   16   C3   C3   C3     60.009
  13   16   15   C3   C3   C3     59.995
   1   17   18  Car  Cac O.co2    120.001
   1   17   19  Car  Cac O.co2    135.379
  18   17   19 O.co2  Cac O.co2    104.620


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