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

Systemtic Name: 3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C16H12ClN3O2S MolecularWeight: 345.80338

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)CSC2=NNC(=N2)C3=CC=C(C=C3)Cl)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)CSC2=NNC(=N2)C3=CC=C(C=C3)Cl)C(=O)O

InChI

InChI=1S/C16H12ClN3O2S/c17-13-6-4-11(5-7-13)14-18-16(20-19-14)23-9-10-2-1-3-12(8-10)15(21)22/h1-8H,9H2,(H,21,22)(H,18,19,20)