4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoic acid

Systemtic Name: 4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoic acid Openeye Name: 4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoic acid CAS Name: 4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]-3-nitrobenzoic acid IUPAC Name: 4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid Traditional Name: 4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzoic acid Formula: C16H12N4O4S MolecularWeight: 356.35588

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=C1SC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-])C3=CC=CC=C3

Isomeric SMILES

CN1C(=NN=C1SC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-])C3=CC=CC=C3

InChI

InChI=1S/C16H12N4O4S/c1-19-14(10-5-3-2-4-6-10)17-18-16(19)25-13-8-7-11(15(21)22)9-12(13)20(23)24/h2-9H,1H3,(H,21,22)