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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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