(2,3,6-trimethylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate

Systemtic Name: (2,3,6-trimethylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: (2,3,6-trimethylphenyl) 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 (2,3,6-trimethylphenyl) ester IUPAC Name: (2,3,6-trimethylphenyl) 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 (2,3,6-trimethylphenyl) ester Formula: C19H18N4O4S MolecularWeight: 398.43562

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H18N4O4S/c1-11-5-6-12(2)17(13(11)3)27-18(24)14-7-8-16(15(9-14)23(25)26)28-19-21-20-10-22(19)4/h5-10H,1-4H3