1-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-phenyl]ethanone

Systemtic Name: 1-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-phenyl]ethanone Openeye Name: 1-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-phenyl]ethanone CAS Name: 1-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)thio]-3-nitrophenyl]ethanone IUPAC Name: 1-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanone Traditional Name: 1-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)thio]-3-nitro-phenyl]ethanone Formula: C13H12N4O3S MolecularWeight: 304.32438

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC(=C(C=C1)SC2=NNC(=N2)C3CC3)[N+](=O)[O-]

Isomeric SMILES

CC(=O)C1=CC(=C(C=C1)SC2=NNC(=N2)C3CC3)[N+](=O)[O-]

InChI

InChI=1S/C13H12N4O3S/c1-7(18)9-4-5-11(10(6-9)17(19)20)21-13-14-12(15-16-13)8-2-3-8/h4-6,8H,2-3H2,1H3,(H,14,15,16)