3-[1-(3,4-dimethylphenyl)-1-oxidanylidene-propan-2-yl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one

Systemtic Name: 3-[1-(3,4-dimethylphenyl)-1-oxidanylidene-propan-2-yl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one Openeye Name: 3-[2-(3,4-dimethylphenyl)-1-methyl-2-oxo-ethyl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one CAS Name: 3-[[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]thio]-4-phenethyl-1H-1,2,4-triazol-5-one IUPAC Name: 3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one Traditional Name: 3-[[2-(3,4-dimethylphenyl)-2-keto-1-methyl-ethyl]thio]-4-phenethyl-1H-1,2,4-triazol-5-one Formula: C21H23N3O2S MolecularWeight: 381.49122

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(C)SC2=NNC(=O)N2CCC3=CC=CC=C3)C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)C(C)SC2=NNC(=O)N2CCC3=CC=CC=C3)C

InChI

InChI=1S/C21H23N3O2S/c1-14-9-10-18(13-15(14)2)19(25)16(3)27-21-23-22-20(26)24(21)12-11-17-7-5-4-6-8-17/h4-10,13,16H,11-12H2,1-3H3,(H,22,26)