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

Systemtic Name: (4-tert-butyl-2-methyl-phenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: (4-tert-butyl-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-tert-butyl-2-methylphenyl) ester IUPAC Name: (4-tert-butyl-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-tert-butyl-2-methyl-phenyl) ester Formula: C21H22N4O4S MolecularWeight: 426.48878

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22N4O4S/c1-13-10-15(21(2,3)4)7-8-17(13)29-19(26)14-6-9-18(16(11-14)25(27)28)30-20-23-22-12-24(20)5/h6-12H,1-5H3