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

Systemtic Name: (3-methylphenyl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: m-tolylmethyl 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)methyl ester IUPAC Name: (3-methylphenyl)methyl 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 (3-methylbenzyl) ester Formula: C18H16N4O4S MolecularWeight: 384.40904

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H16N4O4S/c1-12-4-3-5-13(8-12)10-26-17(23)14-6-7-16(15(9-14)22(24)25)27-18-20-19-11-21(18)2/h3-9,11H,10H2,1-2H3