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3-(benzylamino)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
3-(benzylamino)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
ID: BP-11719
Supplier:BroadPharm

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SMILES:c12n(c(nn2)NCc2ccccc2)cccc1C(=O)O	
FORMULA: C14H12N4O2
MASS: 268.2707
EXACT MASS: 268.0960256
INTERATOMIC DISTANCES

              C   1      N   2      C   3      N   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.5975     0.0000 
   C   3    0.6000     1.0378     0.0000 
   N   4    0.5989     0.9677     1.0949     0.0000 
   C   5    0.9701     0.6007     1.5382     0.9691     0.0000 
   N   6    0.9717     0.9707     1.5634     0.6007     0.5992     0.0000 
   C   7    1.0398     1.5863     0.6010     1.3022     2.0069     1.8769 
   C   8    1.0375     0.6010     1.1985     1.5363     1.0976     1.5634 
   N   9    1.6200     1.1941     2.1839     1.5380     0.6500     1.0022 
   C  10    1.0378     1.2000     0.5975     1.6175     1.7919     1.9855 
   C  11    1.1985     1.0398     1.0375     1.7889     1.6216     1.9860 
   O  12    1.5840     2.0740     1.0363     1.8974     2.5521     2.4663 
   C  13    2.1323     1.6216     2.6555     2.1241     1.1850     1.6029 
   O  14    1.1985     1.7960     1.0375     1.1619     2.0628     1.7598 
   C  15    2.6555     2.1851     3.2057     2.5567     1.6865     1.9835 
   C  16    2.7630     2.3908     3.3495     2.5328     1.8173     1.9325 
   C  17    3.1711     2.6573     3.6934     3.1250     2.2155     2.5655 
   C  18    3.6934     3.2072     4.2363     3.5876     2.7255     3.0044 
   C  19    3.3495     2.9901     3.9401     3.0855     2.4130     2.4859 
   C  20    3.7711     3.3503     4.3459     3.5703     2.8079     2.9706 

              C   7      C   8      N   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7995     0.0000 
   N   9    2.6555     1.5393     0.0000 
   C  10    1.0375     1.0398     2.3908     0.0000 
   C  11    1.5869     0.6000     2.1247     0.6010     0.0000 
   O  12    0.5959     2.1601     3.2019     1.1965     1.7975     0.0000 
   C  13    3.1711     1.7919     0.6010     2.7640     2.3908     3.6897 
   O  14    0.5975     2.1600     2.6791     1.5829     2.0750     1.0342 
   C  15    3.6934     2.3908     1.0398     3.3503     2.9901     4.2325 
   C  16    3.7711     2.7165     1.2000     3.5897     3.3112     4.3419 
   C  17    4.2105     2.7640     1.5890     3.7724     3.3503     4.7285 
   C  18    4.7321     3.3503     2.0796     4.3470     3.9408     5.2668 
   C  19    4.3459     3.3112     1.8000     4.1894     3.9076     4.9226 
   C  20    4.7928     3.5897     2.1636     4.5337     4.1894     5.3549 

              C  13      O  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    3.2466     0.0000 
   C  15    0.6000     3.7101     0.0000 
   C  16    1.0398     3.6915     0.6010     0.0000 
   C  17    1.0398     4.2674     0.6010     1.0416     0.0000 
   C  18    1.5878     4.7450     1.0398     1.2021     0.6000     0.0000 
   C  19    1.5878     4.2347     1.0398     0.6000     1.2021     1.0416 
   C  20    1.8000     4.7302     1.2000     1.0398     1.0398     0.6010 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    0.6010     0.0000 



ATOMIC CHARGES
   C   1    0.1777200646
   N   2   -0.2593730996
   C   3    0.1159616785
   N   4   -0.1268377822
   C   5    0.2420951780
   N   6   -0.1108745347
   C   7    0.3907354234
   C   8    0.0841454266
   N   9   -0.1988402864
   C  10    0.0112348843
   C  11    0.0194374657
   O  12   -0.2404396454
   C  13    0.1416911404
   O  14   -0.2404396454
   C  15   -0.0005536010
   C  16   -0.0025537525
   C  17   -0.0025537525
   C  18   -0.0002682466
   C  19   -0.0002682466
   C  20   -0.0000186687


BOND ANGLES
   2    1    3  Nar  Car  Car    120.140
   2    1    4  Nar  Car  Nar    107.960
   3    1    4  Car  Car  Nar    131.900
   1    2    5  Car  Nar  Car    108.128
   1    2    8  Car  Nar  Car    119.917
   5    2    8  Car  Nar  Car    131.955
   1    3    7  Car  Car  Cac    119.944
   1    3   10  Car  Car  Car    120.140
   7    3   10  Cac  Car  Car    119.917
   1    4    6  Car  Nar  Nar    108.186
   2    5    9  Nar  Car  Npl    145.369
   2    5    6  Nar  Car  Nar    107.999
   6    5    9  Nar  Car  Npl    106.632
   4    6    5  Nar  Nar  Car    107.727
   3    7   12  Car  Cac O.co2    119.944
   3    7   14  Car  Cac O.co2    119.917
  12    7   14 O.co2  Cac O.co2    120.140
   2    8   11  Nar  Car  Car    119.944
   5    9   13  Car  Npl   C3    142.563
   3   10   11  Car  Car  Car    119.917
   8   11   10  Car  Car  Car    119.944
   9   13   15  Npl   C3  Car    119.944
  13   15   16   C3  Car  Car    119.944
  13   15   17   C3  Car  Car    119.944
  16   15   17  Car  Car  Car    120.113
  15   16   19  Car  Car  Car    119.944
  15   17   18  Car  Car  Car    119.944
  17   18   20  Car  Car  Car    119.944
  16   19   20  Car  Car  Car    119.944
  18   20   19  Car  Car  Car    120.113


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