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

Systemtic Name: (4-chloranyl-2-methyl-phenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: (4-chloro-2-methyl-phenyl) 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 (4-chloro-2-methylphenyl) ester IUPAC Name: (4-chloro-2-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 (4-chloro-2-methyl-phenyl) ester Formula: C17H13ClN4O4S MolecularWeight: 404.82752

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H13ClN4O4S/c1-10-7-12(18)4-5-14(10)26-16(23)11-3-6-15(13(8-11)22(24)25)27-17-20-19-9-21(17)2/h3-9H,1-2H3