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8-(chloromethyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine
8-(chloromethyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine
ID: BP-11630
Supplier:BroadPharm

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SMILES:c12n(c(nn1)C)cccc2CCl	
FORMULA: C8H8ClN3
MASS: 181.6222
EXACT MASS: 181.0406750
INTERATOMIC DISTANCES

              C   1      N   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6000     0.0000 
   N   3    0.6009     0.9727     0.0000 
   N   4    0.9724     0.9724     0.6025     0.0000 
   C   5    0.5974     1.0377     1.0933     1.5615     0.0000 
   C   6    0.9694     0.5996     0.9709     0.5992     1.5351     0.0000 
   C   7    1.0377     0.5974     1.5380     1.5615     1.2000     1.0937 
   C   8    1.0375     1.1985     1.6193     1.9853     0.6011     1.7890 
   C   9    1.1985     1.0375     1.7908     1.9853     1.0399     1.6188 
   C  10    1.0377     1.5865     1.3001     1.8757     0.6000     2.0041 
  Cl  11    1.5205     1.9841     1.8785     2.4325     0.9509     2.4808 
   C  12    1.4248     0.8689     1.5577     1.1778     1.9066     0.5993 

              C   7      C   8      C   9      C  10     Cl  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0399     0.0000 
   C   9    0.6011     0.6000     0.0000 
   C  10    1.8000     1.0399     1.5879     0.0000 
  Cl  11    2.0381     1.0557     1.6551     0.5993     0.0000 
   C  12    1.0416     1.9928     1.6420     2.4474     2.8509     0.0000 




ATOMIC CHARGES
   C   1    0.1672401228
   N   2   -0.2761065665
   N   3   -0.1290200222
   N   4   -0.1329950759
   C   5    0.0304035113
   C   6    0.1475315007
   C   7    0.0825724555
   C   8    0.0015543420
   C   9    0.0188887075
   C  10    0.1241580777
  Cl  11   -0.1084246796
   C  12    0.0741976266


BOND ANGLES
   2    1    3  Nar  Car  Nar    108.182
   2    1    5  Nar  Car  Car    120.145
   3    1    5  Nar  Car  Car    131.674
   1    2    6  Car  Nar  Car    107.809
   1    2    7  Car  Nar  Car    120.145
   6    2    7  Car  Nar  Car    132.046
   1    3    4  Car  Nar  Nar    107.811
   3    4    6  Nar  Nar  Car    107.783
   1    5    8  Car  Car  Car    119.917
   1    5   10  Car  Car   C3    120.145
   8    5   10  Car  Car   C3    119.939
   2    6   12  Nar  Car   C3     92.899
   2    6    4  Nar  Car  Nar    108.414
   4    6   12  Nar  Car   C3    158.687
   2    7    9  Nar  Car  Car    119.917
   5    8    9  Car  Car  Car    119.939
   7    9    8  Car  Car  Car    119.939
   5   10   11  Car   C3   Cl    104.899


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