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3-benzyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
3-benzyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
ID: BP-11646
Supplier:BroadPharm

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SMILES:c12n(c(nn2)Cc2ccccc2)cccc1C(=O)O	
FORMULA: C14H11N3O2
MASS: 253.2560
EXACT MASS: 253.0851266
INTERATOMIC DISTANCES

              C   1      N   2      C   3      N   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6000     0.0000 
   C   3    0.5975     1.0378     0.0000 
   N   4    0.6008     0.9726     1.0933     0.0000 
   C   5    0.9692     0.5995     1.5350     0.9708     0.0000 
   N   6    0.9724     0.9724     1.5616     0.6026     0.5992     0.0000 
   C   7    1.0378     1.5865     0.6000     1.3001     2.0040     1.8758 
   C   8    1.0378     0.5975     1.2000     1.5380     1.0937     1.5616 
   C   9    1.0375     1.1985     0.6010     1.6192     1.7889     1.9853 
   C  10    1.5682     1.1199     2.1210     1.5216     0.6011     1.0057 
   C  11    1.1985     1.0375     1.0398     1.7907     1.6187     1.9853 
   O  12    1.2632     1.8630     1.0733     1.2372     2.1355     1.8374 
   O  13    1.5206     1.9843     0.9509     1.8786     2.4808     2.4327 
   C  14    1.9317     1.3661     2.4001     2.0419     1.0713     1.6008 
   C  15    2.4020     1.8827     2.9184     2.3928     1.4564     1.8593 
   C  16    2.1543     1.5543     2.5124     2.4054     1.4771     2.0629 
   C  17    2.7543     2.1543     3.1011     2.9927     2.0462     2.6155 
   C  18    2.9520     2.4020     3.4383     2.9825     2.0313     2.4580 
   C  19    3.1018     2.5133     3.5172     3.2418     2.2711     2.7808 

              C   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.8000     0.0000 
   C   9    1.0398     1.0398     0.0000 
   C  10    2.6045     1.4452     2.3114     0.0000 
   C  11    1.5878     0.6010     0.6000     2.0341     0.0000 
   O  12    0.5975     2.2141     1.6080     2.7241     2.1120     0.0000 
   O  13    0.5994     2.0382     1.0558     3.0708     1.6552     1.0746 
   C  14    2.9505     1.4250     2.4355     0.6410     2.0166     3.1708 
   C  15    3.4383     2.0167     3.0084     0.8713     2.6126     3.5907 
   C  16    3.1011     1.3645     2.4001     1.2021     1.8803     3.4173 
   C  17    3.6935     1.9305     2.9505     1.6808     2.4001     4.0172 
   C  18    3.9808     2.4356     3.4635     1.4626     3.0084     4.1657 
   C  19    4.0934     2.4001     3.4383     1.7807     2.9183     4.3559 

              O  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14    3.3377     0.0000 
   C  15    3.8668     0.6011     0.0000 
   C  16    3.3972     0.6010     1.0417     0.0000 
   C  17    3.9687     1.0398     1.2021     0.6000     0.0000 
   C  18    4.3775     1.0399     0.6000     1.2021     1.0417     0.0000 
   C  19    4.4227     1.2000     1.0399     1.0398     0.6010     0.6011 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   C   1    0.1764796020
   N   2   -0.2754519056
   C   3    0.1159203276
   N   4   -0.1284980072
   C   5    0.1515367266
   N   6   -0.1326459439
   C   7    0.3907348847
   C   8    0.0826057352
   C   9    0.0112336939
   C  10    0.0924708353
   C  11    0.0193862573
   O  12   -0.2404396479
   O  13   -0.2404396479
   C  14   -0.0145860240
   C  15   -0.0038325893
   C  16   -0.0038325893
   C  17   -0.0003109740
   C  18   -0.0003109740
   C  19   -0.0000197598


BOND ANGLES
   2    1    3  Nar  Car  Car    120.140
   2    1    4  Nar  Car  Nar    108.185
   3    1    4  Car  Car  Nar    131.676
   1    2    5  Car  Nar  Car    107.803
   1    2    8  Car  Nar  Car    120.140
   5    2    8  Car  Nar  Car    132.057
   1    3    7  Car  Car  Cac    120.140
   1    3    9  Car  Car  Car    119.917
   7    3    9  Cac  Car  Car    119.944
   1    4    6  Car  Nar  Nar    107.816
   2    5   10  Nar  Car   C3    137.742
   2    5    6  Nar  Car  Nar    108.434
   6    5   10  Nar  Car   C3    113.824
   4    6    5  Nar  Nar  Car    107.762
   3    7   12  Car  Cac O.co2    127.349
   3    7   13  Car  Cac O.co2    104.908
  12    7   13 O.co2  Cac O.co2    127.743
   2    8   11  Nar  Car  Car    119.917
   3    9   11  Car  Car  Car    119.944
   5   10   14  Car   C3  Car    119.159
   8   11    9  Car  Car  Car    119.944
  10   14   15   C3  Car  Car     89.036
  10   14   16   C3  Car  Car    150.846
  15   14   16  Car  Car  Car    120.118
  14   15   18  Car  Car  Car    119.939
  14   16   17  Car  Car  Car    119.944
  16   17   19  Car  Car  Car    119.944
  15   18   19  Car  Car  Car    119.939
  17   19   18  Car  Car  Car    120.118


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