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8-(chloromethyl)-3-isopropyl-[1,2,4]triazolo[4,3-a]pyridine
8-(chloromethyl)-3-isopropyl-[1,2,4]triazolo[4,3-a]pyridine
ID: BP-11640
Supplier:BroadPharm

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SMILES:n12c(nnc1C(C)C)c(ccc2)CCl	
FORMULA: C10H12ClN3
MASS: 209.6754
EXACT MASS: 209.0719751
INTERATOMIC DISTANCES

              N   1      C   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6000     0.0000 
   N   3    0.9693     0.5996     0.0000 
   N   4    0.9724     0.9724     0.5991     0.0000 
   C   5    0.6009     0.9727     0.9708     0.6025     0.0000 
   C   6    1.0377     0.5974     1.0937     1.5615     1.5380     0.0000 
   C   7    0.5974     1.0377     1.5350     1.5615     1.0933     1.2000 
   C   8    1.1985     1.0375     1.6188     1.9853     1.7908     0.6011 
   C   9    1.0375     1.1985     1.7890     1.9853     1.6193     1.0399 
   C  10    0.8726     1.4288     1.5577     1.1816     0.5994     1.9102 
   C  11    1.5825     1.0341     1.3001     1.8730     2.0040     0.5958 
  Cl  12    1.9842     1.5206     1.8805     2.4326     2.4839     0.9509 
   C  13    0.9350     1.5295     1.8552     1.6349     1.0371     1.8549 
   C  14    1.4590     1.9796     1.9935     1.4940     1.0401     2.4940 

              C   7      C   8      C   9      C  10      C  11     Cl  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0399     0.0000 
   C   9    0.6011     0.6000     0.0000 
   C  10    1.0435     1.9956     1.6439     0.0000 
   C  11    1.7958     1.0362     1.5839     2.4474     0.0000 
  Cl  12    2.0382     1.0558     1.6552     2.8545     0.6005     0.0000 
   C  13    0.7147     1.7546     1.2702     0.5993     2.4424     2.7389 
   C  14    1.6248     2.5965     2.2252     0.6010     3.0113     3.4428 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    1.0401     0.0000 



ATOMIC CHARGES
   N   1   -0.2761259499
   C   2    0.1672399195
   N   3   -0.1290202870
   N   4   -0.1330198884
   C   5    0.1466542848
   C   6    0.0304035104
   C   7    0.0825721984
   C   8    0.0015543420
   C   9    0.0188887065
   C  10    0.0591480079
   C  11    0.1241580777
  Cl  12   -0.1084246796
   C  13    0.0079858788
   C  14    0.0079858788


BOND ANGLES
   2    1    5  Car  Nar  Car    108.182
   2    1    7  Car  Nar  Car    120.145
   5    1    7  Car  Nar  Car    131.674
   1    2    3  Nar  Car  Nar    107.800
   1    2    6  Nar  Car  Car    120.145
   3    2    6  Nar  Car  Car    132.055
   2    3    4  Car  Nar  Nar    108.429
   3    4    5  Nar  Nar  Car    107.778
   1    5    4  Nar  Car  Nar    107.811
   4    5   10  Nar  Car   C3    158.915
   1    5   10  Nar  Car   C3     93.274
   2    6   11  Car  Car   C3    120.145
   2    6    8  Car  Car  Car    119.917
   8    6   11  Car  Car   C3    119.939
   1    7    9  Nar  Car  Car    119.917
   6    8    9  Car  Car  Car    119.939
   7    9    8  Car  Car  Car    119.939
   5   10   13  Car   C3   C3    119.807
   5   10   14  Car   C3   C3    120.092
  13   10   14   C3   C3   C3    120.101
   6   11   12  Car   C3   Cl    105.295


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