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3-(3,3-dimethylbutanamido)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
3-(3,3-dimethylbutanamido)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
ID: BP-11632
Supplier:BroadPharm

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SMILES:n12c(nnc2ccc(c1)C(=O)O)NC(=O)CC(C)(C)C	
FORMULA: C13H16N4O3
MASS: 276.2911
EXACT MASS: 276.1222404
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.5969     0.0000 
   C   3    0.6010     1.0933     0.0000 
   C   4    1.0416     1.6192     0.6010     0.0000 
   N   5    0.9685     0.6026     1.5616     1.9853     0.0000 
   C   6    0.6000     0.9702     1.0398     1.2021     0.9685     0.0000 
   N   7    0.9669     0.9709     1.5351     1.7890     0.5993     0.5956 
   N   8    0.8705     0.5993     1.0434     1.6438     1.1816     1.4275 
   C   9    1.2021     1.7907     1.0398     0.6000     1.9853     1.0416 
   C  10    1.5869     2.1280     1.0375     0.5975     2.5508     1.7995 
   C  11    1.4715     1.1096     1.5799     2.1759     1.6011     2.0175 
   C  12    1.0398     1.5380     1.2000     1.0398     1.5616     0.6010 
   O  13    2.0343     2.6120     1.5553     0.9937     2.9637     2.1031 
   O  14    1.8386     1.3290     2.0823     2.6832     1.6351     2.2990 
   C  15    1.8507     1.6239     1.7701     2.3171     2.1646     2.4392 
   C  16    2.4317     2.1425     2.3710     2.9125     2.6333     3.0105 
   O  17    1.9250     2.3818     1.3250     1.1059     2.8853     2.2628 
   C  18    2.8714     2.6586     2.7075     3.1920     3.1825     3.4662 
   C  19    2.6699     2.2639     2.7316     3.3087     2.6540     3.2060 
   C  20    3.0166     2.6913     2.9683     3.5063     3.1429     3.5874 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    1.5577     0.0000 
   C   9    1.6187     1.9955     0.0000 
   C  10    2.3852     2.0253     1.0378     0.0000 
   C  11    2.0760     0.6011     2.5767     2.4762     0.0000 
   C  12    1.0937     1.9101     0.6010     1.5863     2.5112     0.0000 
   O  13    2.6981     2.5825     1.1280     0.5975     3.0597     1.7289 
   O  14    2.2011     1.0399     3.0174     3.0359     0.6000     2.8541 
   C  15    2.5921     1.0375     2.8096     2.4792     0.5974     2.8606 
   C  16    3.1118     1.5870     3.4106     3.0426     1.0375     3.4528 
   O  17    2.8211     2.1280     1.6241     0.5993     2.4591     2.1413 
   C  18    3.6283     2.0750     3.7362     3.2162     1.5828     3.8562 
   C  19    3.1966     1.7996     3.7547     3.5131     1.1985     3.7097 
   C  20    3.6523     2.1600     4.0080     3.6151     1.5828     4.0436 

              O  13      O  14      C  15      C  16      O  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    3.6079     0.0000 
   C  15    3.0767     1.0377     0.0000 
   C  16    3.6386     1.1985     0.6011     0.0000 
   O  17    0.9947     3.0524     2.3176     2.8233     0.0000 
   C  18    3.7968     1.7959     1.0375     0.5974     2.8926     0.0000 
   C  19    4.1103     1.0375     1.0399     0.6000     3.3528     1.0377 
   C  20    4.2084     1.5828     1.1985     0.5974     3.3581     0.6000 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    0.5974     0.0000 



ATOMIC CHARGES
   N   1   -0.2590047169
   C   2    0.2483972824
   C   3    0.0906963508
   C   4    0.0974756379
   N   5   -0.1104537027
   C   6    0.1713931779
   N   7   -0.1270467916
   N   8   -0.1430197777
   C   9    0.0112561430
   C  10    0.3892102515
   C  11    0.2480519879
   C  12    0.0395178036
   O  13   -0.2404970652
   O  14   -0.2728981674
   C  15    0.0872492410
   C  16    0.0086955221
   O  17   -0.2404970652
   C  18    0.0004912963
   C  19    0.0004912963
   C  20    0.0004912963


BOND ANGLES
   2    1    3  Car  Nar  Car    131.749
   2    1    6  Car  Nar  Car    108.307
   3    1    6  Car  Nar  Car    119.944
   1    2    5  Nar  Car  Nar    107.693
   1    2    8  Nar  Car  Nam     93.397
   5    2    8  Nar  Car  Nam    158.910
   1    3    4  Nar  Car  Car    120.113
   3    4    9  Car  Car  Car    119.944
   3    4   10  Car  Car  Cac    119.917
   9    4   10  Car  Car  Cac    120.140
   2    5    7  Car  Nar  Nar    107.768
   1    6    7  Nar  Car  Nar    107.933
   1    6   12  Nar  Car  Car    119.944
   7    6   12  Nar  Car  Car    132.123
   5    7    6  Nar  Nar  Car    108.298
   2    8   11  Car  Nam   C2    135.151
   4    9   12  Car  Car  Car    119.944
   4   10   13  Car  Cac O.co2    112.511
   4   10   17  Car  Cac O.co2    135.050
  13   10   17 O.co2  Cac O.co2    112.439
   8   11   14  Nam   C2   O2    119.939
   8   11   15  Nam   C2   C3    119.917
  14   11   15   O2   C2   C3    120.145
   6   12    9  Car  Car  Car    120.113
  11   15   16   C2   C3   C3    119.917
  15   16   18   C3   C3   C3    119.917
  15   16   19   C3   C3   C3    119.939
  15   16   20   C3   C3   C3    179.794
  18   16   19   C3   C3   C3    120.145
  18   16   20   C3   C3   C3     60.289
  19   16   20   C3   C3   C3     59.855


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