Sign In Join Free

Products Information

3-o-tolyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
3-o-tolyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
ID: BP-11628
Supplier:BroadPharm

Get a quote


SMILES:c12n(c(nn2)c2c(C)cccc2)cccc1C(=O)O	
FORMULA: C14H11N3O2
MASS: 253.2560
EXACT MASS: 253.0851266
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      N   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6000     0.0000 
   C   3    0.9726     0.6008     0.0000 
   C   4    0.6011     1.0399     1.5409     0.0000 
   N   5    0.5995     0.9692     0.9708     1.0979     0.0000 
   N   6    0.9724     0.9724     0.6026     1.5654     0.5992     0.0000 
   C   7    1.0362     1.5839     2.0063     0.5958     1.3036     1.8763 
   C   8    1.5003     0.9726     0.6000     2.0098     1.5708     1.1437 
   C   9    1.0399     0.6011     1.0975     1.2000     1.5380     1.5654 
   C  10    1.0375     1.1985     1.7907     0.5974     1.6187     1.9853 
   C  11    1.1985     1.0375     1.6192     1.0377     1.7889     1.9853 
   O  12    1.2633     1.8631     2.1408     1.0733     1.2430     1.8396 
   C  13    1.6882     1.0886     1.0398     2.0679     1.9419     1.6404 
   O  14    1.5235     1.9865     2.4866     0.9508     1.8841     2.4360 
   C  15    2.0098     1.5409     1.0398     2.5594     1.9419     1.3975 
   C  16    1.4639     0.9154     1.1985     1.6884     1.8825     1.7662 
   C  17    2.2880     1.6882     1.5878     2.6497     2.5251     2.1716 
   C  18    2.5346     2.0098     1.5878     3.0488     2.5251     1.9945 
   C  19    2.6497     2.0678     1.8000     3.0870     2.7708     2.3148 

              C   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5309     0.0000 
   C   9    1.7958     1.1956     0.0000 
   C  10    1.0341     2.1241     1.0377     0.0000 
   C  11    1.5825     1.7907     0.5974     0.6000     0.0000 
   O  12    0.6001     2.7208     2.2141     1.6054     2.1100     0.0000 
   C  13    2.6456     0.6010     0.9727     2.0076     1.5380     2.9516 
   O  14    0.6003     2.9585     2.0381     1.0560     1.6553     1.0745 
   C  15    3.0453     0.6010     1.7945     2.7167     2.3908     3.1617 
   C  16    2.2839     1.0375     0.4905     1.5003     0.9726     2.6832 
   C  17    3.2341     1.0398     1.5004     2.5328     2.0076     3.5513 
   C  18    3.5684     1.0398     2.1273     3.1250     2.7167     3.7278 
   C  19    3.6504     1.2000     2.0098     3.0466     2.5567     3.8991 

              C  13      O  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    2.9730     0.0000 
   C  15    1.0416     3.5099     0.0000 
   C  16    0.5975     2.5224     1.5869     0.0000 
   C  17    0.6000     3.5339     1.2021     1.0378     0.0000 
   C  18    1.2021     3.9962     0.6000     1.7995     1.0416     0.0000 
   C  19    1.0398     4.0066     1.0398     1.5863     0.6010     0.6010 

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



ATOMIC CHARGES
   C   1    0.1767165661
   N   2   -0.2723200637
   C   3    0.1699734719
   C   4    0.1159281644
   N   5   -0.1281810057
   N   6   -0.1284101755
   C   7    0.3907349864
   C   8    0.0323179262
   C   9    0.0828999141
   C  10    0.0112339187
   C  11    0.0193959618
   O  12   -0.2404396474
   C  13   -0.0188818002
   O  14   -0.2404396474
   C  15    0.0027428968
   C  16    0.0311281328
   C  17   -0.0041588689
   C  18    0.0000791890
   C  19   -0.0003199192


BOND ANGLES
   2    1    4  Nar  Car  Car    119.939
   2    1    5  Nar  Car  Nar    107.803
   4    1    5  Car  Car  Nar    132.258
   1    2    3  Car  Nar  Car    108.185
   1    2    9  Car  Nar  Car    119.939
   3    2    9  Car  Nar  Car    131.877
   2    3    8  Nar  Car  Car    108.185
   2    3    6  Nar  Car  Nar    107.816
   6    3    8  Nar  Car  Car    143.999
   1    4    7  Car  Car  Cac    119.939
   1    4   10  Car  Car  Car    119.917
   7    4   10  Cac  Car  Car    120.145
   1    5    6  Car  Nar  Nar    108.434
   3    6    5  Car  Nar  Nar    107.762
   4    7   12  Car  Cac O.co2    127.668
   4    7   14  Car  Cac O.co2    105.289
  12    7   14 O.co2  Cac O.co2    127.043
   3    8   13  Car  Car  Car    119.944
   3    8   15  Car  Car  Car    119.944
  13    8   15  Car  Car  Car    120.113
   2    9   11  Nar  Car  Car    119.917
   4   10   11  Car  Car  Car    120.145
   9   11   10  Car  Car  Car    120.145
   8   13   16  Car  Car   C3    119.917
   8   13   17  Car  Car  Car    119.944
  16   13   17   C3  Car  Car    120.140
   8   15   18  Car  Car  Car    119.944
  13   17   19  Car  Car  Car    119.944
  15   18   19  Car  Car  Car    119.944
  17   19   18  Car  Car  Car    120.113


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