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8-(chloromethyl)-3-cyclopentyl-[1,2,4]triazolo[4,3-a]pyridine
8-(chloromethyl)-3-cyclopentyl-[1,2,4]triazolo[4,3-a]pyridine
ID: BP-11637
Supplier:BroadPharm

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SMILES:n12c(nnc1C1CCCC1)c(ccc2)CCl	
FORMULA: C12H14ClN3
MASS: 235.7127
EXACT MASS: 235.0876251
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    0.9727     0.6009     0.0000 
   N   4    0.9724     0.9724     0.6025     0.0000 
   C   5    0.5996     0.9693     0.9708     0.5991     0.0000 
   C   6    1.0377     0.5974     1.0933     1.5615     1.5350     0.0000 
   C   7    0.5974     1.0377     1.5380     1.5615     1.0937     1.2000 
   C   8    1.1985     1.0375     1.6193     1.9853     1.7890     0.6011 
   C   9    1.0375     1.1985     1.7908     1.9853     1.6188     1.0399 
   C  10    0.8689     1.4248     1.5577     1.1778     0.5994     1.9066 
   C  11    1.5865     1.0377     1.3001     1.8757     2.0040     0.6000 
  Cl  12    1.9842     1.5206     1.8786     2.4326     2.4808     0.9509 
   C  13    1.4643     1.9948     2.0291     1.5345     1.0697     2.5011 
   C  14    0.9893     1.5854     1.9049     1.6655     1.0682     1.9162 
   C  15    1.5831     2.1820     2.4633     2.1465     1.5541     2.5118 
   C  16    1.7950     2.3795     2.5230     2.0843     1.5535     2.8109 

              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    1.0416     1.9928     1.6420     0.0000 
   C  11    1.8000     1.0399     1.5879     2.4474     0.0000 
  Cl  12    2.0382     1.0558     1.6552     2.8510     0.5994     0.0000 
   C  13    1.6081     2.5898     2.2073     0.6013     3.0283     3.4485 
   C  14    0.7758     1.8155     1.3271     0.5988     2.5073     2.8009 
   C  15    1.3414     2.3673     1.8301     0.9731     3.1055     3.3795 
   C  16    1.7382     2.7761     2.2950     0.9721     3.3795     3.7305 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    0.9703     0.0000 
   C  15    0.9735     0.6007     0.0000 
   C  16    0.6022     0.9689     0.5994     0.0000 



ATOMIC CHARGES
   N   1   -0.2761259508
   C   2    0.1672399195
   N   3   -0.1290202870
   N   4   -0.1330198895
   C   5    0.1466540040
   C   6    0.0304035104
   C   7    0.0825721984
   C   8    0.0015543420
   C   9    0.0188887065
   C  10    0.0591244482
   C  11    0.1241580777
  Cl  12   -0.1084246796
   C  13    0.0075461312
   C  14    0.0075461312
   C  15    0.0004516688
   C  16    0.0004516688


BOND ANGLES
   2    1    5  Car  Nar  Car    107.800
   2    1    7  Car  Nar  Car    120.145
   5    1    7  Car  Nar  Car    132.055
   1    2    3  Nar  Car  Nar    108.182
   1    2    6  Nar  Car  Car    120.145
   3    2    6  Nar  Car  Car    131.674
   2    3    4  Car  Nar  Nar    107.811
   3    4    5  Nar  Nar  Car    107.778
   1    5    4  Nar  Car  Nar    108.429
   4    5   10  Nar  Car   C3    158.679
   1    5   10  Nar  Car   C3     92.892
   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    125.992
   5   10   14  Car   C3   C3    126.112
  13   10   14   C3   C3   C3    107.896
   6   11   12  Car   C3   Cl    104.908
  10   13   16   C3   C3   C3    107.759
  10   14   15   C3   C3   C3    108.428
  14   15   16   C3   C3   C3    107.685
  13   16   15   C3   C3   C3    108.233


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