5-methyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]ethanoyl]-3-propyl-oxolan-2-one

Systemtic Name: 5-methyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]ethanoyl]-3-propyl-oxolan-2-one Openeye Name: 5-methyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetyl]-3-propyl-tetrahydrofuran-2-one CAS Name: 5-methyl-5-[1-oxo-2-[(5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)thio]ethyl]-3-propyl-2-oxolanone IUPAC Name: 5-methyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetyl]-3-propyloxolan-2-one Traditional Name: 5-methyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-4-ium-3-yl)thio]acetyl]-3-propyl-tetrahydrofuran-2-one Formula: C18H22N3O3S+ MolecularWeight: 360.45058

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1CC(OC1=O)(C)C(=O)CSC2=NNC(=[NH+]2)C3=CC=CC=C3

Isomeric SMILES

CCCC1CC(OC1=O)(C)C(=O)CSC2=NNC(=[NH+]2)C3=CC=CC=C3

InChI

InChI=1S/C18H21N3O3S/c1-3-7-13-10-18(2,24-16(13)23)14(22)11-25-17-19-15(20-21-17)12-8-5-4-6-9-12/h4-6,8-9,13H,3,7,10-11H2,1-2H3,(H,19,20,21)/p+1