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

Systemtic Name: 4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid Openeye Name: 4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid CAS Name: 4-[[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]methyl]benzoic acid IUPAC Name: 4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid Traditional Name: 4-[[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]methyl]benzoic acid Formula: C16H13N3O2S MolecularWeight: 311.35832

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=NC(=NN2)SCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)C2=NC(=NN2)SCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C16H13N3O2S/c20-15(21)13-8-6-11(7-9-13)10-22-16-17-14(18-19-16)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)(H,17,18,19)