1-(4-chlorophenyl)carbonyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one

Systemtic Name: 1-(4-chlorophenyl)carbonyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one Openeye Name: 1-(4-chlorobenzoyl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one CAS Name: 1-[(4-chlorophenyl)-oxomethyl]-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]-2-azepanone IUPAC Name: 1-(4-chlorobenzoyl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one Traditional Name: 1-(4-chlorobenzoyl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]azepan-2-one Formula: C21H19ClN4O2S MolecularWeight: 426.91916

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C(=O)C(C1)SC2=NNC(=N2)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)Cl

Isomeric SMILES

C1CCN(C(=O)C(C1)SC2=NNC(=N2)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H19ClN4O2S/c22-16-11-9-15(10-12-16)19(27)26-13-5-4-8-17(20(26)28)29-21-23-18(24-25-21)14-6-2-1-3-7-14/h1-3,6-7,9-12,17H,4-5,8,13H2,(H,23,24,25)