(3-methylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate

Systemtic Name: (3-methylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: m-tolyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate CAS Name: 4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitrobenzoic acid (3-methylphenyl) ester IUPAC Name: (3-methylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate Traditional Name: 4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzoic acid m-tolyl ester Formula: C17H14N4O4S MolecularWeight: 370.38246

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OC(=O)C2=CC(=C(C=C2)SC3=NN=CN3C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=CC=C1)OC(=O)C2=CC(=C(C=C2)SC3=NN=CN3C)[N+](=O)[O-]

InChI

InChI=1S/C17H14N4O4S/c1-11-4-3-5-13(8-11)25-16(22)12-6-7-15(14(9-12)21(23)24)26-17-19-18-10-20(17)2/h3-10H,1-2H3