5PB

4-[4-(benzyloxy)phenyl]-5-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

Created:2010-02-01
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count0
Bond Count52
Aromatic Bond Count18
2D diagram of 5PB

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Chemical Component Summary

Name4-[4-(benzyloxy)phenyl]-5-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
Systematic Name (OpenEye OEToolkits)3-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one
FormulaC23 H18 Cl N3 O3 S
Molecular Weight451.925
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.352Clc1ccc(cc1)C(=O)CSC2=NNC(=O)N2c3ccc(OCc4ccccc4)cc3
SMILESOpenEye OEToolkits1.7.0c1ccc(cc1)COc2ccc(cc2)N3C(=O)NN=C3SCC(=O)c4ccc(cc4)Cl
Canonical SMILESCACTVS3.352 Clc1ccc(cc1)C(=O)CSC2=NNC(=O)N2c3ccc(OCc4ccccc4)cc3
Canonical SMILESOpenEye OEToolkits1.7.0 c1ccc(cc1)COc2ccc(cc2)N3C(=O)NN=C3SCC(=O)c4ccc(cc4)Cl
InChIInChI1.03 InChI=1S/C23H18ClN3O3S/c24-18-8-6-17(7-9-18)21(28)15-31-23-26-25-22(29)27(23)19-10-12-20(13-11-19)30-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,25,29)
InChIKeyInChI1.03 FNMAMFARXSOJGR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 2747097