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8-(chloromethyl)-3-(tetrahydrofuran-2-yl)-[1,2,4]triazolo[4,3-a]pyridine
8-(chloromethyl)-3-(tetrahydrofuran-2-yl)-[1,2,4]triazolo[4,3-a]pyridine
ID: BP-11639
Supplier:BroadPharm

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SMILES:n12c(nnc1C1OCCC1)c(ccc2)CCl	
FORMULA: C11H12ClN3O
MASS: 237.6855
EXACT MASS: 237.0668897
INTERATOMIC DISTANCES

              N   1      C   2      C   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    0.5995     0.9692     0.0000 
   N   4    0.9724     0.9724     0.5992     0.0000 
   N   5    0.9726     0.6008     0.9708     0.6026     0.0000 
   C   6    1.0399     0.6011     1.5380     1.5654     1.0975     0.0000 
   C   7    0.6011     1.0399     1.0979     1.5654     1.5409     1.2000 
   C   8    0.8689     1.4248     0.5994     1.1779     1.5577     1.9086 
   C   9    1.1985     1.0375     1.7889     1.9853     1.6192     0.5974 
   C  10    1.0375     1.1985     1.6187     1.9853     1.7907     1.0377 
   O  11    1.3401     1.7947     0.8268     1.1901     1.7301     2.3496 
   C  12    1.5879     1.0399     2.0063     1.8790     1.3036     0.6000 
  Cl  13    1.9865     1.5236     2.4835     2.4361     1.8822     0.9509 
   C  14    1.8270     2.3405     1.3913     1.7889     2.3243     2.8636 
   C  15    1.2886     1.8869     1.1901     1.7777     2.1200     2.2745 
   C  16    1.8046     2.3857     1.5467     2.0698     2.5172     2.8264 

              C   7      C   8      C   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0454     0.0000 
   C   9    1.0377     1.9927     0.0000 
   C  10    0.5974     1.6419     0.6000     0.0000 
   O  11    1.6343     0.6007     2.5260     2.2262     0.0000 
   C  12    1.8000     2.4490     1.0377     1.5865     2.8330     0.0000 
  Cl  13    2.0382     2.8532     1.0561     1.6554     3.2996     0.5993 
   C  14    1.9800     0.9706     2.9610     2.5744     0.5991     3.3794 
   C  15    1.1719     0.6010     2.2088     1.7259     0.9718     2.8554 
   C  16    1.7660     0.9718     2.8000     2.3249     0.9726     3.3917 

             Cl  13      C  14      C  15      C  16
              --------------------------------------------
  Cl  13    0.0000 
   C  14    3.8129     0.0000 
   C  15    3.1795     0.9708     0.0000 
   C  16    3.7497     0.6024     0.5989     0.0000 



ATOMIC CHARGES
   N   1   -0.2741950896
   C   2    0.1672987002
   C   3    0.1743942129
   N   4   -0.1305035963
   N   5   -0.1289430690
   C   6    0.0304042946
   C   7    0.0826461006
   C   8    0.1735660821
   C   9    0.0015543491
   C  10    0.0188896759
   O  11   -0.3486303687
   C  12    0.1241580809
  Cl  13   -0.1084246796
   C  14    0.1427352651
   C  15    0.0400042132
   C  16    0.0350458283


BOND ANGLES
   2    1    3  Car  Nar  Car    107.803
   2    1    7  Car  Nar  Car    119.939
   3    1    7  Car  Nar  Car    132.258
   1    2    5  Nar  Car  Nar    108.185
   1    2    6  Nar  Car  Car    119.939
   5    2    6  Nar  Car  Car    131.877
   1    3    4  Nar  Car  Nar    108.434
   1    3    8  Nar  Car   C3     92.895
   4    3    8  Nar  Car   C3    158.671
   3    4    5  Car  Nar  Nar    107.762
   2    5    4  Car  Nar  Nar    107.816
   2    6   12  Car  Car   C3    119.939
   2    6    9  Car  Car  Car    119.917
   9    6   12  Car  Car   C3    120.145
   1    7   10  Nar  Car  Car    119.917
   3    8   11  Car   C3   O3     87.103
   3    8   15  Car   C3   C3    164.964
  11    8   15   O3   C3   C3    107.932
   6    9   10  Car  Car  Car    120.145
   7   10    9  Car  Car  Car    120.145
   8   11   14   C3   O3   C3    108.000
   6   12   13  Car   C3   Cl    104.910
  11   14   16   O3   C3   C3    108.092
   8   15   16   C3   C3   C3    108.156
  14   16   15   C3   C3   C3    107.820


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


CHIRAL ATOMS
  11   14   16   15      0.026