Sign In Join Free

Products Information

3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
ID: BP-11764
Supplier:BroadPharm

Get a quote


SMILES:c12n(c(nn2)c2ccc(cc2)OC)cccc1C(=O)O	
FORMULA: C14H11N3O3
MASS: 269.2554
EXACT MASS: 269.0800412
INTERATOMIC DISTANCES

              C   1      N   2      C   3      N   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6018     0.0000 
   C   3    0.6015     1.0422     0.0000 
   N   4    0.5997     0.9710     1.0980     0.0000 
   C   5    0.9710     0.5997     1.5402     0.9692     0.0000 
   N   6    0.9728     0.9727     1.5662     0.6003     0.6001     0.0000 
   C   7    0.8483     1.4379     0.5987     1.0151     1.7892     1.6024 
   C   8    1.0420     0.6014     1.2035     1.5400     1.0980     1.5659 
   C   9    1.0375     1.1994     0.5980     1.6189     1.7899     1.9855 
   C  10    1.5496     1.0650     2.0890     1.5483     0.5971     1.0664 
   C  11    1.1994     1.0375     1.0402     1.7899     1.6189     1.9854 
   O  12    1.4208     1.9850     0.9965     1.6026     2.3797     2.1964 
   C  13    1.8353     1.2502     2.2766     1.9963     1.0381     1.6047 
   C  14    1.9969     1.6030     2.5763     1.8327     1.0369     1.2495 
   O  15    1.0376     1.6157     1.1070     0.8181     1.7720     1.3950 
   C  16    2.7365     2.2019     3.2441     2.7350     1.7967     2.2026 
   C  17    2.5588     2.1073     3.1205     2.4321     1.5879     1.8519 
   C  18    2.4292     1.8472     2.8721     2.5529     1.5839     2.1039 
   O  19    3.3322     2.7891     3.8310     3.3301     2.3950     2.7888 
   C  20    3.7359     3.2314     4.2695     3.6525     2.7711     3.0764 

              C   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7475     0.0000 
   C   9    1.1567     1.0399     0.0000 
   C  10    2.3815     1.3525     2.2456     0.0000 
   C  11    1.6388     0.5978     0.6018     1.9431     0.0000 
   O  12    0.5987     2.1989     1.3729     2.9677     1.9509     0.0000 
   C  13    2.6822     1.2540     2.2759     0.5999     1.8370     3.2351 
   C  14    2.7789     1.9497     2.8014     0.6007     2.5358     3.3769 
   O  15    0.5995     2.0719     1.7019     2.3608     2.1049     0.9952 
   C  16    3.5765     2.2898     3.3014     1.1996     2.8739     4.1573 
   C  17    3.3620     2.3501     3.2859     1.0429     2.9479     3.9581 
   C  18    3.2770     1.8085     2.8448     1.0381     2.3672     3.8321 
   O  19    4.1737     2.8334     3.8605     1.7980     3.4028     4.7528 
   C  20    4.5596     3.3464     4.3542     2.1870     3.9298     5.1507 

              C  13      C  14      O  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0386     0.0000 
   O  15    2.7744     2.6424     0.0000 
   C  16    1.0371     1.0384     3.5520     0.0000 
   C  17    1.2015     0.6026     3.2439     0.5997     0.0000 
   C  18    0.5971     1.1995     3.3475     0.6008     1.0412     0.0000 
   O  19    1.5846     1.5841     4.1477     0.5984     1.0341     1.0402 
   C  20    2.0935     1.8273     4.4667     1.0566     1.2248     1.6003 

              O  19      C  20
              ----------------------
   O  19    0.0000 
   C  20    0.6006     0.0000 



ATOMIC CHARGES
   C   1    0.1767166593
   N   2   -0.2723119417
   C   3    0.1159281648
   N   4   -0.1281808844
   C   5    0.1702821531
   N   6   -0.1283997692
   C   7    0.3907349864
   C   8    0.0829000319
   C   9    0.0112339187
   C  10    0.0364641519
   C  11    0.0193959623
   O  12   -0.2404396474
   C  13    0.0061704927
   C  14    0.0061704927
   O  15   -0.2404396474
   C  16    0.1387364062
   C  17    0.0369994208
   C  18    0.0369994208
   O  19   -0.4714269420
   C  20    0.2524665708


BOND ANGLES
   2    1    3  Nar  Car  Car    120.029
   2    1    4  Nar  Car  Nar    107.838
   3    1    4  Car  Car  Nar    132.133
   1    2    5  Car  Nar  Car    107.838
   1    2    8  Car  Nar  Car    120.002
   5    2    8  Car  Nar  Car    132.158
   1    3    7  Car  Car  Cac     89.953
   1    3    9  Car  Car  Car    119.745
   7    3    9  Cac  Car  Car    150.298
   1    4    6  Car  Nar  Nar    108.309
   2    5   10  Nar  Car  Car    125.718
   2    5    6  Nar  Car  Nar    108.325
   6    5   10  Nar  Car  Car    125.957
   4    6    5  Nar  Nar  Car    107.687
   3    7   12  Car  Cac O.co2    112.661
   3    7   15  Car  Cac O.co2    135.019
  12    7   15 O.co2  Cac O.co2    112.318
   2    8   11  Nar  Car  Car    119.798
   3    9   11  Car  Car  Car    120.225
   5   10   13  Car  Car  Car    120.300
   5   10   14  Car  Car  Car    119.916
  13   10   14  Car  Car  Car    119.783
   8   11    9  Car  Car  Car    120.199
  10   13   18  Car  Car  Car    120.300
  10   14   17  Car  Car  Car    120.167
  17   16   19  Car  Car   O3    119.358
  17   16   18  Car  Car  Car    120.314
  18   16   19  Car  Car   O3    120.326
  14   17   16  Car  Car  Car    119.488
  13   18   16  Car  Car  Car    119.944
  16   19   20  Car   O3   C3    123.593


TORSION ANGLES
   5    2    1    3    179.623
   5    2    1    4     -0.305
   8    2    1    3      0.026
   8    2    1    4   -179.917
   7    3    1    2    179.974
   7    3    1    4     -0.174
   9    3    1    2      0.449
   9    3    1    4   -179.644
   6    4    1    2      0.042
   6    4    1    3   -179.874
  10    5    2    1   -179.851
  10    5    2    8     -0.305
   6    5    2    1      0.453
   6    5    2    8    179.974
   5    6    4    1      0.237
  12    7    3    1    179.974
  12    7    3    9     -0.935
  15    7    3    1      0.484
  15    7    3    9    179.555
  11    8    2    1     -0.472
  11    8    2    5   -179.974
  11    9    3    1     -0.450
  11    9    3    7   -179.380
  13   10    5    2      0.038
  13   10    5    6    179.681
  14   10    5    2   -179.974
  14   10    5    6     -0.330
   8   11    9    3     -0.026
  18   13   10    5    179.974
  18   13   10   14      0.026
  17   14   10    5    179.572
  17   14   10   13     -0.439
  19   16   17   14    179.586
  18   16   17   14      0.037
  16   17   14   10      0.414
  16   18   13   10      0.439
  20   19   16   17      0.185
  20   19   16   18    179.733
   4    6    5    2     -0.427
   4    6    5   10    179.878
   2    8   11    9      0.473
  17   16   18   13     -0.464
  19   16   18   13    179.974