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3-benzyl-8-(chloromethyl)-[1,2,4]triazolo[4,3-a]pyridine
3-benzyl-8-(chloromethyl)-[1,2,4]triazolo[4,3-a]pyridine
ID: BP-11629
Supplier:BroadPharm

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SMILES:n12c(nnc1Cc1ccccc1)c(ccc2)CCl	
FORMULA: C14H12ClN3
MASS: 257.7182
EXACT MASS: 257.0719751
INTERATOMIC DISTANCES

              N   1      C   2      N   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6000     0.0000 
   N   3    0.9727     0.6009     0.0000 
   C   4    0.5996     0.9694     0.9709     0.0000 
   N   5    0.9724     0.9724     0.6025     0.5992     0.0000 
   C   6    1.0398     0.6010     1.0975     1.5380     1.5654     0.0000 
   C   7    0.6010     1.0398     1.5409     1.0979     1.5654     1.2000 
   C   8    1.1985     1.0375     1.6193     1.7890     1.9853     0.5975 
   C   9    0.8689     1.4248     1.5577     0.5993     1.1778     1.9086 
   C  10    1.0375     1.1985     1.7908     1.6188     1.9853     1.0378 
   C  11    1.5878     1.0398     1.3036     2.0064     1.8789     0.6000 
   C  12    1.5594     2.0992     2.1444     1.1825     1.6516     2.5992 
  Cl  13    1.9865     1.5235     1.8823     2.4836     2.4360     0.9509 
   C  14    2.1026     2.5992     2.5427     1.6379     1.9833     3.1349 
   C  15    1.6680     2.2622     2.4518     1.4930     2.0529     2.6662 
   C  16    2.2622     2.8588     3.0482     2.0842     2.6286     3.2440 
   C  17    2.5992     3.1323     3.1218     2.1904     2.5746     3.6390 
   C  18    2.6649     3.2430     3.3404     2.3724     2.8492     3.6859 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0378     0.0000 
   C   9    1.0454     1.9928     0.0000 
   C  10    0.5975     0.6000     1.6420     0.0000 
   C  11    1.8000     1.0378     2.4490     1.5865     0.0000 
   C  12    1.6750     2.6678     0.6913     2.2676     3.1322     0.0000 
  Cl  13    2.0381     1.0560     2.8531     1.6553     0.5993     3.5444 
   C  14    2.2710     3.2477     1.2552     2.8657     3.6390     0.6011 
   C  15    1.5615     2.5992     0.8954     2.1026     3.2440     0.5974 
   C  16    2.1008     3.1323     1.4905     2.5992     3.8286     1.0377 
   C  17    2.6707     3.6881     1.7308     3.2477     4.1687     1.0399 
   C  18    2.5992     3.6369     1.8215     3.1324     4.2522     1.2000 

             Cl  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
  Cl  13    0.0000 
   C  14    4.0854     0.0000 
   C  15    3.5734     1.0375     0.0000 
   C  16    4.1339     1.1985     0.6000     0.0000 
   C  17    4.5837     0.6000     1.1985     1.0375     0.0000 
   C  18    4.6046     1.0399     1.0377     0.5974     0.6011     0.0000 




ATOMIC CHARGES
   N   1   -0.2758475671
   C   2    0.1672477436
   N   3   -0.1290100134
   C   4    0.1515276507
   N   5   -0.1326578530
   C   6    0.0304036113
   C   7    0.0825820380
   C   8    0.0015543429
   C   9    0.0924707278
   C  10    0.0188888312
   C  11    0.1241580781
   C  12   -0.0145860244
  Cl  13   -0.1084246796
   C  14   -0.0038325893
   C  15   -0.0038325893
   C  16   -0.0003109740
   C  17   -0.0003109740
   C  18   -0.0000197598


BOND ANGLES
   2    1    4  Car  Nar  Car    107.809
   2    1    7  Car  Nar  Car    119.944
   4    1    7  Car  Nar  Car    132.247
   1    2    3  Nar  Car  Nar    108.182
   1    2    6  Nar  Car  Car    119.944
   3    2    6  Nar  Car  Car    131.875
   2    3    5  Car  Nar  Nar    107.811
   1    4    5  Nar  Car  Nar    108.414
   1    4    9  Nar  Car   C3     92.899
   5    4    9  Nar  Car   C3    158.687
   3    5    4  Nar  Nar  Car    107.783
   2    6   11  Car  Car   C3    119.944
   2    6    8  Car  Car  Car    119.917
   8    6   11  Car  Car   C3    120.140
   1    7   10  Nar  Car  Car    119.917
   6    8   10  Car  Car  Car    120.140
   4    9   12  Car   C3  Car    132.650
   7   10    8  Car  Car  Car    120.140
   6   11   13  Car   C3   Cl    104.899
   9   12   14   C3  Car  Car    152.378
   9   12   15   C3  Car  Car     87.705
  14   12   15  Car  Car  Car    119.917
  12   14   17  Car  Car  Car    119.939
  12   15   16  Car  Car  Car    120.145
  15   16   18  Car  Car  Car    120.145
  14   17   18  Car  Car  Car    119.939
  16   18   17  Car  Car  Car    119.917


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