Chemical ID: 5325839

c1cc(ccc1C(=O)C(n2cncn2)Oc3ccc(cc3)Cl)Cl
Chemical ID:
5325839
Name [?]:
2-(4-chlorophenoxy)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone
SMILES [?]:
c1cc(ccc1C(=O)C(n2cncn2)Oc3ccc(cc3)Cl)Cl
InChi [?]:
InChI=1/C16H11Cl2N3O2/c17-12-3-1-11(2-4-12)15(22)16(21-10-19-9-20-21)23-14-7-5-13(18)6-8-14/h1-10,16H
InChi Info:
AuxInfo=1/0/N:1,5,2,4,18,20,17,21,13,11,6,3,19,16,7,9,23,22,12,14,10,8,15/E:(1,2)(3,4)(5,6)(7,8)/rA:23cCCCCCCCOCNCNCNOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s12;s10d13;s9;s15;s16;d17;s18;d19;d16s20;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H11Cl2N3O2
All Atoms:23
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:8.4285
Area:539.114
Solvation:-5.04936
Coulombic:-28.3117
Bond Count [?]
All:25
Single:16
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:348.183
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:4.28
LogP (Chemaxon):3.71

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