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

Systemtic Name: 3-[[5-(5-chloranyl-2-methoxy-phenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[5-(5-chloro-2-methoxy-phenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 3-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[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=CC(=C3)C(=O)O

Isomeric SMILES

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

InChI

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