4-[(5-oxidanylidene-2-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid

Systemtic Name: 4-[(5-oxidanylidene-2-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid Openeye Name: 4-[(5-oxo-2-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid CAS Name: 4-[[(5-oxo-2-phenyl-1H-1,2,4-triazol-3-yl)thio]methyl]benzoic acid IUPAC Name: 4-[(5-oxo-2-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid Traditional Name: 4-[[(5-keto-2-phenyl-1H-1,2,4-triazol-3-yl)thio]methyl]benzoic acid Formula: C16H13N3O3S MolecularWeight: 327.35772

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)N2C(=NC(=O)N2)SCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)N2C(=NC(=O)N2)SCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C16H13N3O3S/c20-14(21)12-8-6-11(7-9-12)10-23-16-17-15(22)18-19(16)13-4-2-1-3-5-13/h1-9H,10H2,(H,18,22)(H,20,21)