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

Systemtic Name: 4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one Openeye Name: 4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one CAS Name: 4-[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]-2-butanone IUPAC Name: 4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one Traditional Name: 4-[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]butan-2-one Formula: C12H13N3OS MolecularWeight: 247.31612

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CCSC1=NNC(=N1)C2=CC=CC=C2

Isomeric SMILES

CC(=O)CCSC1=NNC(=N1)C2=CC=CC=C2

InChI

InChI=1S/C12H13N3OS/c1-9(16)7-8-17-12-13-11(14-15-12)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14,15)