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

Systemtic Name: (3-methyl-4-propan-2-yl-phenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: (4-isopropyl-3-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 (3-methyl-4-propan-2-ylphenyl) ester IUPAC Name: (3-methyl-4-propan-2-ylphenyl) 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-isopropyl-3-methyl-phenyl) ester Formula: C20H20N4O4S MolecularWeight: 412.4622

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H20N4O4S/c1-12(2)16-7-6-15(9-13(16)3)28-19(25)14-5-8-18(17(10-14)24(26)27)29-20-22-21-11-23(20)4/h5-12H,1-4H3