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

Systemtic Name: 5-methyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanoyl]-3-propyl-oxolan-2-one hydrobromide Openeye Name: 5-methyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-propyl-tetrahydrofuran-2-one hydrobromide CAS Name: 5-methyl-5-[1-oxo-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]ethyl]-3-propyl-2-oxolanone hydrobromide IUPAC Name: 5-methyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-propyloxolan-2-one hydrobromide Traditional Name: 5-methyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]acetyl]-3-propyl-tetrahydrofuran-2-one hydrobromide Formula: C18H22BrN3O3S MolecularWeight: 440.35458

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC1CC(OC1=O)(C)C(=O)CSC2=NNC(=N2)C3=CC=CC=C3.Br

Isomeric SMILES

CCCC1CC(OC1=O)(C)C(=O)CSC2=NNC(=N2)C3=CC=CC=C3.Br

InChI

InChI=1S/C18H21N3O3S.BrH/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);1H