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Chemical ID: 5325839
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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