
 CHEMBL2237748

 34 36  0  0  0  0  0  0  0  0999 V2000
   -0.8166   -1.3325    0.0048 C   0  0  0  0  0
    0.4960   -1.5436    0.4328 C   0  0  0  0  0
    1.0518   -0.6975    1.3883 C   0  0  0  0  0
    0.3042    0.3520    1.9221 C   0  0  0  0  0
   -1.0110    0.5639    1.4936 C   0  0  0  0  0
   -1.5780   -0.2715    0.5225 C   0  0  0  0  0
   -2.9431   -0.0707    0.0442 C   0  0  0  0  0
   -3.7723   -1.1203   -0.0954 N   0  0  0  0  0
   -4.8962   -0.5346   -0.5256 N   0  0  0  0  0
   -4.8579    0.7748   -0.7953 N   0  0  0  0  0
   -3.6283    1.1233   -0.3768 C   0  0  0  0  0
   -3.1620    2.5095   -0.4765 C   0  0  0  0  0
   -3.9577    3.6128   -0.1050 C   0  0  0  0  0
   -3.4804    4.9218   -0.2574 C   0  0  0  0  0
   -2.2022    5.1424   -0.7589 C   0  0  0  0  0
   -1.3953    4.0691   -1.1204 C   0  0  0  0  0
   -1.8769    2.7624   -0.9922 C   0  0  0  0  0
   -1.6147    6.7496   -0.9294 Cl  0  0  0  0  0
   -5.5312    3.4571    0.6047 Cl  0  0  0  0  0
   -6.0945   -1.3110   -0.7680 C   0  0  0  0  0
   -6.0804   -1.8803   -2.1699 C   0  0  0  0  0
   -7.5512   -2.8406   -2.4667 Cl  0  0  0  0  0
    2.6692   -0.9515    1.9155 Cl  0  0  0  0  0
   -1.2476   -2.0033   -0.7372 H   0  0  0  0  0
    1.0711   -2.3687    0.0206 H   0  0  0  0  0
    0.7372    1.0037    2.6769 H   0  0  0  0  0
   -1.5845    1.3750    1.9366 H   0  0  0  0  0
   -4.1058    5.7668    0.0214 H   0  0  0  0  0
   -0.3949    4.2398   -1.5114 H   0  0  0  0  0
   -1.2331    1.9455   -1.3133 H   0  0  0  0  0
   -6.9544   -0.6505   -0.6081 H   0  0  0  0  0
   -6.1316   -2.1022   -0.0101 H   0  0  0  0  0
   -5.2192   -2.5377   -2.3275 H   0  0  0  0  0
   -6.0435   -1.0879   -2.9244 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 20  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 15  2  0  0  0
 14 28  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 29  1  0  0  0
 17 30  1  0  0  0
 20 21  1  0  0  0
 20 31  1  0  0  0
 20 32  1  0  0  0
 21 22  1  0  0  0
 21 33  1  0  0  0
 21 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2237748

>  <PubChem CID>
76319048

>  <Formula>
C16H11Cl4N3

>  <Molecular Weight>
387.085000

>  <IUPAC Name>
2-(2-chloroethyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazole

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC(=CC=C1C2=NN(N=C2C3=C(C=C(C=C3)Cl)Cl)CCCl)Cl

>  <Isomeric SMILES>
C1=CC(=CC=C1C2=NN(N=C2C3=C(C=C(C=C3)Cl)Cl)CCCl)Cl

>  <InChI Std. ID>
InChI=1S/C16H11Cl4N3/c17-7-8-23-21-15(10-1-3-11(18)4-2-10)16(22-23)13-6-5-12(19)9-14(13)20/h1-6,9H,7-8H2

>  <InChI Key>
BELJXNCKIBYENW-UHFFFAOYSA-N

