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

Systemtic Name: 3-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 3-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C18H17N3O4S MolecularWeight: 371.41028

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H17N3O4S/c1-24-14-7-13(8-15(9-14)25-2)16-19-18(21-20-16)26-10-11-4-3-5-12(6-11)17(22)23/h3-9H,10H2,1-2H3,(H,22,23)(H,19,20,21)