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3-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
3-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
ID: BP-11634
Supplier:BroadPharm

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SMILES:c12n(c(nn2)c2c(OC)cccc2)cccc1C(=O)O	
FORMULA: C14H11N3O3
MASS: 269.2554
EXACT MASS: 269.0800412
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    0.9692     0.5995     0.0000 
   C   4    0.5975     1.0378     1.5350     0.0000 
   N   5    0.6008     0.9726     0.9708     1.0933     0.0000 
   N   6    0.9724     0.9724     0.5992     1.5616     0.6026     0.0000 
   C   7    1.4964     0.9692     0.6000     2.0040     1.5708     1.1397 
   C   8    1.0378     1.5865     2.0040     0.6000     1.3001     1.8758 
   C   9    1.0378     0.5975     1.0937     1.2000     1.5380     1.5616 
   C  10    1.0375     1.1985     1.7889     0.6010     1.6192     1.9853 
   C  11    1.1985     1.0375     1.6187     1.0398     1.7907     1.9853 
   C  12    1.6842     1.0847     1.0378     2.0638     1.9408     1.6346 
   O  13    1.2632     1.8630     2.1355     1.0733     1.2372     1.8374 
   O  14    1.5206     1.9843     2.4808     0.9509     1.8786     2.4327 
   C  15    2.0063     1.5379     1.0398     2.5535     1.9419     1.3933 
   O  16    1.4599     0.9118     1.1985     1.6840     1.8825     1.7636 
   C  17    2.2839     1.6842     1.5865     2.6456     2.5242     2.1661 
   C  18    1.8630     1.4074     1.7857     1.9162     2.3672     2.3294 
   C  19    2.5308     2.0063     1.5878     3.0430     2.5251     1.9903 
   C  20    2.6456     2.0638     1.8000     3.0816     2.7708     2.3106 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5291     0.0000 
   C   9    1.1901     1.8000     0.0000 
   C  10    2.1214     1.0398     1.0398     0.0000 
   C  11    1.7889     1.5878     0.6010     0.6000     0.0000 
   C  12    0.5975     2.6456     0.9692     2.0063     1.5379     0.0000 
   O  13    2.7158     0.5975     2.2141     1.6080     2.1120     2.9474 
   O  14    2.9528     0.5994     2.0382     1.0558     1.6552     2.9692 
   C  15    0.6010     3.0430     1.7889     2.7141     2.3889     1.0375 
   O  16    1.0375     2.2838     0.4859     1.4964     0.9692     0.6010 
   C  17    1.0378     3.2341     1.4964     2.5308     2.0063     0.6000 
   C  18    1.6244     2.4984     0.8318     1.5417     0.9417     1.1091 
   C  19    1.0398     3.5665     2.1214     3.1219     2.7141     1.1985 
   C  20    1.2000     3.6491     2.0040     3.0430     2.5535     1.0378 

              O  13      O  14      C  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    1.0746     0.0000 
   C  15    3.1563     3.5041     0.0000 
   O  16    2.6797     2.5174     1.5869     0.0000 
   C  17    3.5471     3.5301     1.1985     1.0398     0.0000 
   C  18    2.9786     2.5964     2.1422     0.6005     1.3266     0.0000 
   C  19    3.7225     3.9905     0.6000     1.7995     1.0375     2.2625 
   C  20    3.8943     4.0012     1.0398     1.5863     0.5975     1.9232 

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



ATOMIC CHARGES
   C   1    0.1767176148
   N   2   -0.2722303506
   C   3    0.1732253044
   C   4    0.1159281688
   N   5   -0.1281796398
   N   6   -0.1282952072
   C   7    0.0701798109
   C   8    0.3907349864
   C   9    0.0829012401
   C  10    0.0112339187
   C  11    0.0193959673
   C  12    0.1416103639
   O  13   -0.2404396474
   O  14   -0.2404396474
   C  15    0.0060976144
   O  16   -0.4713262657
   C  17    0.0370020434
   C  18    0.2524685018
   C  19    0.0003003808
   C  20    0.0031148423


BOND ANGLES
   2    1    4  Nar  Car  Car    120.140
   2    1    5  Nar  Car  Nar    108.185
   4    1    5  Car  Car  Nar    131.676
   1    2    3  Car  Nar  Car    107.803
   1    2    9  Car  Nar  Car    120.140
   3    2    9  Car  Nar  Car    132.057
   2    3    7  Nar  Car  Car    107.803
   2    3    6  Nar  Car  Nar    108.434
   6    3    7  Nar  Car  Car    143.763
   1    4    8  Car  Car  Cac    120.140
   1    4   10  Car  Car  Car    119.917
   8    4   10  Cac  Car  Car    119.944
   1    5    6  Car  Nar  Nar    107.816
   3    6    5  Car  Nar  Nar    107.762
   3    7   12  Car  Car  Car    120.140
   3    7   15  Car  Car  Car    119.944
  12    7   15  Car  Car  Car    119.917
   4    8   13  Car  Cac O.co2    127.349
   4    8   14  Car  Cac O.co2    104.908
  13    8   14 O.co2  Cac O.co2    127.743
   2    9   11  Nar  Car  Car    119.917
   4   10   11  Car  Car  Car    119.944
   9   11   10  Car  Car  Car    119.944
   7   12   16  Car  Car   O3    119.917
   7   12   17  Car  Car  Car    120.140
  16   12   17   O3  Car  Car    119.944
   7   15   19  Car  Car  Car    119.944
  12   16   18  Car   O3   C3    134.761
  12   17   20  Car  Car  Car    120.140
  15   19   20  Car  Car  Car    119.944
  17   20   19  Car  Car  Car    119.917


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