2-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]benzoic acid

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

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C2=CC=C(C=C2)CSC3=NC=NN3)C(=O)O

Isomeric SMILES

C1=CC=C(C(=C1)C2=CC=C(C=C2)CSC3=NC=NN3)C(=O)O

InChI

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