2-[2-[5-(4-methylphenyl)sulfanyl-3-nitro-1,2,4-triazol-1-yl]ethyl]isoindole-1,3-dione

Systemtic Name: 2-[2-[5-(4-methylphenyl)sulfanyl-3-nitro-1,2,4-triazol-1-yl]ethyl]isoindole-1,3-dione Openeye Name: 2-[2-[3-nitro-5-(p-tolylsulfanyl)-1,2,4-triazol-1-yl]ethyl]isoindoline-1,3-dione CAS Name: 2-[2-[5-[(4-methylphenyl)thio]-3-nitro-1,2,4-triazol-1-yl]ethyl]isoindole-1,3-dione IUPAC Name: 2-[2-[5-(4-methylphenyl)sulfanyl-3-nitro-1,2,4-triazol-1-yl]ethyl]isoindole-1,3-dione Traditional Name: 2-[2-[3-nitro-5-(p-tolylthio)-1,2,4-triazol-1-yl]ethyl]isoindoline-1,3-quinone Formula: C19H15N5O4S MolecularWeight: 409.4185

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=NC(=NN2CCN3C(=O)C4=CC=CC=C4C3=O)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=NC(=NN2CCN3C(=O)C4=CC=CC=C4C3=O)[N+](=O)[O-]

InChI

InChI=1S/C19H15N5O4S/c1-12-6-8-13(9-7-12)29-19-20-18(24(27)28)21-23(19)11-10-22-16(25)14-4-2-3-5-15(14)17(22)26/h2-9H,10-11H2,1H3