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3-(3,3-dimethylbutanamido)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
3-(3,3-dimethylbutanamido)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
ID: BP-11633
Supplier:BroadPharm

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SMILES:n12c(c(C(=O)O)ccc2)nnc1NC(=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      N   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    0.5995     0.9692     0.0000 
   C   4    1.0378     0.5975     1.5350     0.0000 
   N   5    0.9726     0.6008     0.9708     1.0933     0.0000 
   N   6    0.9724     0.9724     0.5992     1.5616     0.6026     0.0000 
   N   7    0.8689     1.4248     0.5994     1.9066     1.5577     1.1779 
   C   8    1.4372     0.8489     1.7870     0.6010     1.0106     1.5999 
   C   9    1.4698     2.0150     1.1096     2.5076     2.0759     1.5970 
   C  10    0.5975     1.0378     1.0937     1.2000     1.5380     1.5616 
   C  11    1.1985     1.0375     1.7889     0.6010     1.6192     1.9853 
   C  12    1.0375     1.1985     1.6187     1.0398     1.7907     1.9853 
   O  13    1.5462     0.9750     1.6946     1.0748     0.7389     1.3200 
   O  14    1.8386     2.2979     1.3290     2.8509     2.2010     1.6310 
   C  15    1.8517     2.4400     1.6282     2.8607     2.5963     2.1647 
   C  16    2.4289     3.0074     2.1425     3.4489     3.1117     2.6291 
   O  17    1.9542     1.4014     2.3638     0.9540     1.6094     2.2009 
   C  18    2.6682     3.2038     2.2639     3.7060     3.1965     2.6499 
   C  19    3.0181     3.5887     2.6955     4.0437     3.6565     3.1430 
   C  20    2.8721     3.4668     2.6629     3.8563     3.6325     3.1826 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    2.2733     0.0000 
   C   9    0.6010     2.8606     0.0000 
   C  10    1.0416     1.7468     1.5773     0.0000 
   C  11    1.9927     1.1608     2.5737     1.0398     0.0000 
   C  12    1.6419     1.6408     2.1734     0.6010     0.6000     0.0000 
   O  13    2.2629     0.5970     2.8042     2.0088     1.6749     2.0604 
   O  14    1.0398     3.1086     0.6000     2.0804     3.0147     2.6812 
   C  15    1.0417     3.2866     0.6011     1.7702     2.8097     2.3172 
   C  16    1.5869     3.8562     1.0375     2.3674     3.4070     2.9091 
   O  17    2.8148     0.6010     3.4112     2.1494     1.3072     1.8878 
   C  18    1.7995     4.0436     1.1985     2.7285     3.7514     3.3057 
   C  19    2.1640     4.4373     1.5870     2.9684     4.0081     3.5064 
   C  20    2.0792     4.3093     1.5870     2.7076     3.7363     3.1921 

              O  13      O  14      C  15      C  16      O  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    2.9383     0.0000 
   C  15    3.3045     1.0399     0.0000 
   C  16    3.8360     1.1985     0.5974     0.0000 
   O  17    1.0739     3.6914     3.8003     4.3824     0.0000 
   C  18    3.9351     1.0375     1.0377     0.6000     4.6039     0.0000 
   C  19    4.3889     1.5870     1.1985     0.6011     4.9722     0.6011 
   C  20    4.3419     1.7996     1.0375     0.6011     4.8055     1.0399 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    0.6000     0.0000 



ATOMIC CHARGES
   N   1   -0.2590469241
   C   2    0.1777285789
   C   3    0.2483968311
   C   4    0.1159617844
   N   5   -0.1268265986
   N   6   -0.1104511174
   N   7   -0.1430197792
   C   8    0.3907354238
   C   9    0.2480519879
   C  10    0.0841561382
   C  11    0.0112348853
   C  12    0.0194375963
   O  13   -0.2404396454
   O  14   -0.2728981674
   C  15    0.0872492410
   C  16    0.0086955221
   O  17   -0.2404396454
   C  18    0.0004912963
   C  19    0.0004912963
   C  20    0.0004912963


BOND ANGLES
   2    1    3  Car  Nar  Car    107.803
   2    1   10  Car  Nar  Car    120.140
   3    1   10  Car  Nar  Car    132.057
   1    2    4  Nar  Car  Car    120.140
   1    2    5  Nar  Car  Nar    108.185
   4    2    5  Car  Car  Nar    131.676
   1    3    6  Nar  Car  Nar    108.434
   1    3    7  Nar  Car  Nam     92.895
   6    3    7  Nar  Car  Nam    158.671
   2    4    8  Car  Car  Cac     90.196
   2    4   11  Car  Car  Car    119.917
   8    4   11  Cac  Car  Car    149.887
   2    5    6  Car  Nar  Nar    107.816
   3    6    5  Car  Nar  Nar    107.762
   3    7    9  Car  Nam   C2    135.148
   4    8   13  Car  Cac O.co2    127.567
   4    8   17  Car  Cac O.co2    105.056
  13    8   17 O.co2  Cac O.co2    127.376
   7    9   14  Nam   C2   O2    119.944
   7    9   15  Nam   C2   C3    120.118
  14    9   15   O2   C2   C3    119.939
   1   10   12  Nar  Car  Car    119.917
   4   11   12  Car  Car  Car    119.944
  10   12   11  Car  Car  Car    119.944
   9   15   16   C2   C3   C3    119.917
  15   16   18   C3   C3   C3    120.145
  15   16   19   C3   C3   C3    179.794
  15   16   20   C3   C3   C3    119.917
  18   16   19   C3   C3   C3     60.061
  18   16   20   C3   C3   C3    119.939
  19   16   20   C3   C3   C3     59.878


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