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3-isopropyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
3-isopropyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
ID: BP-11635
Supplier:BroadPharm

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SMILES:n12c(nnc2ccc(c1)C(=O)O)C(C)C	
FORMULA: C10H11N3O2
MASS: 205.2132
EXACT MASS: 205.0851266
INTERATOMIC DISTANCES

              N   1      C   2      N   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6008     0.0000 
   N   3    0.9724     0.6026     0.0000 
   C   4    1.0375     1.6192     1.9853     0.0000 
   C   5    0.5975     1.0933     1.5616     0.6010     0.0000 
   N   6    0.9692     0.9708     0.5992     1.7889     1.5350     0.0000 
   C   7    0.6000     0.9726     0.9724     1.1985     1.0378     0.5995 
   C   8    1.1985     1.7907     1.9853     0.6000     1.0398     1.6187 
   C   9    1.5829     2.1280     2.5508     0.5975     1.0375     2.3852 
   C  10    1.0378     1.5380     1.5616     1.0398     1.2000     1.0937 
   O  11    2.0302     2.6120     2.9637     0.9937     1.5553     2.6981 
   C  12    0.8726     0.5993     1.1816     1.6439     1.0436     1.5576 
   O  13    1.9213     2.3818     2.8853     1.1059     1.3249     2.8210 
   C  14    1.4735     1.1096     1.6011     2.1760     1.5800     2.0759 
   C  15    1.1917     1.1592     1.7596     1.5746     1.0264     2.0582 

              C   7      C   8      C   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0375     0.0000 
   C   9    1.7960     1.0378     0.0000 
   C  10    0.5975     0.6010     1.5863     0.0000 
   O  11    2.0992     1.1280     0.5975     1.7289     0.0000 
   C  12    1.4288     1.9956     2.0254     1.9103     2.5826     0.0000 
   O  13    2.2597     1.6242     0.5993     2.1414     0.9949     2.1280 
   C  14    2.0190     2.5768     2.4763     2.5113     3.0598     0.6010 
   C  15    1.7917     2.0663     1.7846     2.1526     2.3785     0.6010 

              O  13      C  14      C  15
              ---------------------------------
   O  13    0.0000 
   C  14    2.4591     0.0000 
   C  15    1.7285     0.7313     0.0000 



ATOMIC CHARGES
   N   1   -0.2756881041
   C   2    0.1466638104
   N   3   -0.1330105638
   C   4    0.0974247948
   C   5    0.0891362380
   N   6   -0.1287284198
   C   7    0.1701362301
   C   8    0.0112549478
   C   9    0.3892095917
   C  10    0.0394757361
   O  11   -0.2404970682
   C  12    0.0591481168
   O  13   -0.2404970682
   C  14    0.0079858792
   C  15    0.0079858792


BOND ANGLES
   2    1    5  Car  Nar  Car    131.676
   2    1    7  Car  Nar  Car    108.185
   5    1    7  Car  Nar  Car    120.140
   1    2    3  Nar  Car  Nar    107.816
   1    2   12  Nar  Car   C3     93.286
   3    2   12  Nar  Car   C3    158.898
   2    3    6  Car  Nar  Nar    107.762
   5    4    8  Car  Car  Car    119.944
   5    4    9  Car  Car  Cac    119.917
   8    4    9  Car  Car  Cac    120.140
   1    5    4  Nar  Car  Car    119.917
   3    6    7  Nar  Nar  Car    108.434
   1    7    6  Nar  Car  Nar    107.803
   6    7   10  Nar  Car  Car    132.057
   1    7   10  Nar  Car  Car    120.140
   4    8   10  Car  Car  Car    119.944
   4    9   11  Car  Cac O.co2    112.511
   4    9   13  Car  Cac O.co2    135.039
  11    9   13 O.co2  Cac O.co2    112.451
   7   10    8  Car  Car  Car    119.917
   2   12   14  Car   C3   C3    135.158
   2   12   15  Car   C3   C3    149.899
  14   12   15   C3   C3   C3     74.944


TORSION ANGLES
   3    2    1    5    179.974
   3    2    1    7      0.026
  12    2    1    5      0.026
  12    2    1    7    179.974
   6    3    2    1      0.026
   6    3    2   12    179.974
   8    4    5    1      0.026
   9    4    5    1    179.974
   4    5    1    2    179.974
   4    5    1    7      0.026
   3    6    7    1      0.026
   3    6    7   10    179.974
   6    7    1    2      0.026
   6    7    1    5    179.974
  10    7    1    2    179.974
  10    7    1    5      0.026
  10    8    4    5      0.026
  10    8    4    9    179.974
  11    9    4    5    179.974
  11    9    4    8      0.026
  13    9    4    5      0.026
  13    9    4    8    179.974
   8   10    7    6    179.974
   8   10    7    1      0.026
  14   12    2    1    179.974
  14   12    2    3      0.026
  15   12    2    1      0.026
  15   12    2    3    179.974
   4    8   10    7      0.026
   7    6    3    2      0.026