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8-(chloromethyl)-3-(ethoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine
8-(chloromethyl)-3-(ethoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine
ID: BP-11631
Supplier:BroadPharm

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SMILES:c12n(c(nn1)COCC)cccc2CCl	
FORMULA: C10H12ClN3O
MASS: 225.6748
EXACT MASS: 225.0668897
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    0.5996     0.9693     0.0000 
   N   4    0.9724     0.9724     0.5991     0.0000 
   C   5    0.9727     0.6009     0.9708     0.6025     0.0000 
   C   6    0.6010     1.0398     1.0979     1.5654     1.5409     0.0000 
   C   7    1.0398     0.6010     1.5380     1.5654     1.0975     1.2000 
   C   8    1.0375     1.1985     1.6188     1.9853     1.7908     0.5975 
   C   9    1.1985     1.0375     1.7890     1.9853     1.6193     1.0378 
   C  10    1.0362     1.5839     1.3036     1.8762     2.0063     0.5958 
   C  11    1.4288     0.8726     1.5577     1.1816     0.5994     1.9123 
  Cl  12    1.5235     1.9865     1.8842     2.4360     2.4866     0.9509 
   O  13    2.0190     1.4735     2.0759     1.6011     1.1096     2.5133 
   C  14    2.4400     1.8517     2.5921     2.1647     1.6240     2.8621 
   C  15    3.0115     2.4330     3.1117     2.6333     2.1425     3.4543 

              C   7      C   8      C   9      C  10      C  11     Cl  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0378     0.0000 
   C   9    0.5975     0.6000     0.0000 
   C  10    1.7958     1.0341     1.5825     0.0000 
   C  11    1.0472     1.9956     1.6439     2.4490     0.0000 
  Cl  12    2.0381     1.0560     1.6553     0.6004     2.8567     0.0000 
   O  13    1.5832     2.5768     2.1760     3.0460     0.6010     3.4574 
   C  14    1.7724     2.8098     2.3173     3.4306     1.0375     3.7763 
   C  15    2.3732     3.4107     2.9125     4.0162     1.5869     4.3742 

              O  13      C  14      C  15
              ---------------------------------
   O  13    0.0000 
   C  14    0.5975     0.0000 
   C  15    1.0375     0.6010     0.0000 



ATOMIC CHARGES
   C   1    0.1672996230
   N   2   -0.2741152359
   N   3   -0.1289418674
   N   4   -0.1304012757
   C   5    0.1773596750
   C   6    0.0304042985
   C   7    0.0826472673
   C   8    0.0015543491
   C   9    0.0188896807
   C  10    0.1241580809
   C  11    0.2077665566
  Cl  12   -0.1084246796
   O  13   -0.3457121714
   C  14    0.1428508911
   C  15    0.0346648078


BOND ANGLES
   2    1    3  Nar  Car  Nar    107.800
   2    1    6  Nar  Car  Car    119.944
   3    1    6  Nar  Car  Car    132.256
   1    2    5  Car  Nar  Car    108.182
   1    2    7  Car  Nar  Car    119.944
   5    2    7  Car  Nar  Car    131.875
   1    3    4  Car  Nar  Nar    108.429
   3    4    5  Nar  Nar  Car    107.778
   2    5   11  Nar  Car   C3     93.274
   2    5    4  Nar  Car  Nar    107.811
   4    5   11  Nar  Car   C3    158.915
   1    6    8  Car  Car  Car    119.917
   1    6   10  Car  Car   C3    119.944
   8    6   10  Car  Car   C3    120.140
   2    7    9  Nar  Car  Car    119.917
   6    8    9  Car  Car  Car    120.140
   7    9    8  Car  Car  Car    120.140
   6   10   12  Car   C3   Cl    105.286
   5   11   13  Car   C3   O3    135.148
  11   13   14   C3   O3   C3    119.917
  13   14   15   O3   C3   C3    119.917


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