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

Systemtic Name: 4-[[5-(5-chloranyl-2-methoxy-phenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[5-(5-chloro-2-methoxy-phenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[5-(5-chloro-2-methoxy-phenyl)-1H-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C17H14ClN3O3S MolecularWeight: 375.82936

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)Cl)C2=NC(=NN2)SCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

COC1=C(C=C(C=C1)Cl)C2=NC(=NN2)SCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C17H14ClN3O3S/c1-24-14-7-6-12(18)8-13(14)15-19-17(21-20-15)25-9-10-2-4-11(5-3-10)16(22)23/h2-8H,9H2,1H3,(H,22,23)(H,19,20,21)