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3-p-tolyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
3-p-tolyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
ID: BP-11641
Supplier:BroadPharm

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SMILES:c12n(c(nn2)c2ccc(cc2)C)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    0.5995     0.9692     1.0937     0.0000 
   C   5    0.9726     0.6008     1.5380     0.9708     0.0000 
   N   6    0.9724     0.9724     1.5616     0.5992     0.6026     0.0000 
   C   7    1.0341     1.5825     0.5958     1.3001     2.0040     1.8731 
   C   8    1.0378     0.5975     1.2000     1.5350     1.0933     1.5616 
   C   9    1.0375     1.1985     0.6010     1.6187     1.7907     1.9853 
   C  10    1.5003     0.9726     2.0076     1.5708     0.6000     1.1437 
   C  11    1.1985     1.0375     1.0398     1.7889     1.6192     1.9853 
   O  12    1.2632     1.8630     1.0733     1.2409     2.1395     1.8374 
   C  13    1.6884     1.0888     2.0678     1.9408     1.0378     1.6382 
   C  14    2.0098     1.5409     2.5567     1.9419     1.0398     1.3975 
   O  15    1.5206     1.9842     0.9509     1.8805     2.4838     2.4326 
   C  16    2.2881     1.6884     2.6497     2.5242     1.5865     2.1699 
   C  17    2.5346     2.0098     3.0466     2.5251     1.5878     1.9945 
   C  18    2.6497     2.0678     3.0855     2.7708     1.8000     2.3148 
   C  19    3.2382     2.6497     3.6531     3.3708     2.4000     2.9091 

              C   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7958     0.0000 
   C   9    1.0362     1.0398     0.0000 
   C  10    2.5291     1.1918     2.1241     0.0000 
   C  11    1.5839     0.6010     0.6000     1.7907     0.0000 
   O  12    0.6001     2.2141     1.6080     2.7199     2.1120     0.0000 
   C  13    2.6456     0.9726     2.0098     0.5975     1.5409     2.9516 
   C  14    3.0430     1.7907     2.7167     0.6010     2.3908     3.1602 
   O  15    0.6004     2.0381     1.0557     2.9562     1.6551     1.0746 
   C  16    3.2341     1.5003     2.5346     1.0378     2.0098     3.5513 
   C  17    3.5665     2.1241     3.1250     1.0398     2.7167     3.7265 
   C  18    3.6491     2.0076     3.0466     1.2000     2.5567     3.8984 
   C  19    4.2256     2.5328     3.5703     1.8000     3.0466     4.4920 

              C  13      C  14      O  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0375     0.0000 
   O  15    2.9730     3.5074     0.0000 
   C  16    0.6000     1.1985     3.5339     0.0000 
   C  17    1.1985     0.6000     3.9939     1.0375     0.0000 
   C  18    1.0378     1.0398     4.0049     0.5975     0.6010     0.0000 
   C  19    1.5865     1.5878     4.5573     1.0378     1.0398     0.6000 

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



ATOMIC CHARGES
   C   1    0.1767166593
   N   2   -0.2723119511
   C   3    0.1159281648
   N   4   -0.1281808844
   C   5    0.1702793562
   N   6   -0.1283997810
   C   7    0.3907349864
   C   8    0.0829000319
   C   9    0.0112339187
   C  10    0.0362452744
   C  11    0.0193959623
   O  12   -0.2404396474
   C  13    0.0027359407
   C  14    0.0027359407
   O  15   -0.2404396474
   C  16   -0.0041569700
   C  17   -0.0041569700
   C  18   -0.0218470567
   C  19    0.0310266729


BOND ANGLES
   2    1    3  Nar  Car  Car    120.140
   2    1    4  Nar  Car  Nar    107.803
   3    1    4  Car  Car  Nar    132.057
   1    2    5  Car  Nar  Car    108.185
   1    2    8  Car  Nar  Car    120.140
   5    2    8  Car  Nar  Car    131.676
   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    108.434
   2    5   10  Nar  Car  Car    108.185
   2    5    6  Nar  Car  Nar    107.816
   6    5   10  Nar  Car  Car    143.999
   4    6    5  Nar  Nar  Car    107.762
   3    7   12  Car  Cac O.co2    127.668
   3    7   15  Car  Cac O.co2    105.286
  12    7   15 O.co2  Cac O.co2    127.046
   2    8   11  Nar  Car  Car    119.917
   3    9   11  Car  Car  Car    119.944
   5   10   13  Car  Car  Car    120.140
   5   10   14  Car  Car  Car    119.944
  13   10   14  Car  Car  Car    119.917
   8   11    9  Car  Car  Car    119.944
  10   13   16  Car  Car  Car    120.140
  10   14   17  Car  Car  Car    119.944
  13   16   18  Car  Car  Car    120.140
  14   17   18  Car  Car  Car    119.944
  17   18   19  Car  Car   C3    119.944
  16   18   17  Car  Car  Car    119.917
  16   18   19  Car  Car   C3    120.140


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