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

Systemtic Name: 4-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C18H16N4O3S MolecularWeight: 368.40964

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=C(C=C1)C2=NC(=NN2)SCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)C2=NC(=NN2)SCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C18H16N4O3S/c1-11(23)19-15-8-6-13(7-9-15)16-20-18(22-21-16)26-10-12-2-4-14(5-3-12)17(24)25/h2-9H,10H2,1H3,(H,19,23)(H,24,25)(H,20,21,22)