3-methyl-1-[4-[2-oxidanyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]phenyl]butan-1-one

Systemtic Name: 3-methyl-1-[4-[2-oxidanyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]phenyl]butan-1-one Openeye Name: 1-[4-[2-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]phenyl]-3-methyl-butan-1-one CAS Name: 1-[4-[2-hydroxy-3-(1H-1,2,4-triazol-5-ylthio)propoxy]phenyl]-3-methyl-1-butanone IUPAC Name: 1-[4-[2-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]phenyl]-3-methylbutan-1-one Traditional Name: 1-[4-[2-hydroxy-3-(1H-1,2,4-triazol-5-ylthio)propoxy]phenyl]-3-methyl-butan-1-one Formula: C16H21N3O3S MolecularWeight: 335.42124

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)C1=CC=C(C=C1)OCC(CSC2=NC=NN2)O

Isomeric SMILES

CC(C)CC(=O)C1=CC=C(C=C1)OCC(CSC2=NC=NN2)O

InChI

InChI=1S/C16H21N3O3S/c1-11(2)7-15(21)12-3-5-14(6-4-12)22-8-13(20)9-23-16-17-10-18-19-16/h3-6,10-11,13,20H,7-9H2,1-2H3,(H,17,18,19)