Sign In Join Free

Products Information

8-(chloromethyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine
8-(chloromethyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine
ID: BP-11638
Supplier:BroadPharm

Get a quote


SMILES:c12n(c(nn1)CC)cccc2CCl	
FORMULA: C9H10ClN3
MASS: 195.6488
EXACT MASS: 195.0563250
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    0.9693     0.5996     0.9708     0.5991     1.5350     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     2.0040 
  Cl  11    1.5206     1.9842     1.8786     2.4326     0.9509     2.4808 
   C  12    1.4248     0.8689     1.5577     1.1778     1.9066     0.5994 
   C  13    1.9758     1.4555     1.9935     1.4898     2.4905     1.0401 

              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    2.0382     1.0558     1.6552     0.5994     0.0000 
   C  12    1.0416     1.9928     1.6420     2.4474     2.8510     0.0000 
   C  13    1.6225     2.5936     2.2230     3.0113     3.4394     0.6010 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.1672400207
   N   2   -0.2761163816
   N   3   -0.1290201552
   N   4   -0.1330076391
   C   5    0.0304035108
   C   6    0.1470803031
   C   7    0.0825723264
   C   8    0.0015543420
   C   9    0.0188887070
   C  10    0.1241580777
  Cl  11   -0.1084246796
   C  12    0.0662370105
   C  13    0.0084345571


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    107.800
   1    2    7  Car  Nar  Car    120.145
   6    2    7  Car  Nar  Car    132.055
   1    3    4  Car  Nar  Nar    107.811
   3    4    6  Nar  Nar  Car    107.778
   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     92.892
   2    6    4  Nar  Car  Nar    108.429
   4    6   12  Nar  Car   C3    158.679
   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    104.908
   6   12   13  Car   C3   C3    120.092


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
  13   12    6    2    179.974
  13   12    6    4      0.026
   3    4    6    2      0.026
   3    4    6   12    179.974
   2    7    9    8      0.026