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

Systemtic Name: 3-[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 3-[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C20H21N3O4S MolecularWeight: 399.46344

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SCC2=CC=CC(=C2)C(=O)O)C3=CC(=CC(=C3)OC)OC

Isomeric SMILES

CCN1C(=NN=C1SCC2=CC=CC(=C2)C(=O)O)C3=CC(=CC(=C3)OC)OC

InChI

InChI=1S/C20H21N3O4S/c1-4-23-18(15-9-16(26-2)11-17(10-15)27-3)21-22-20(23)28-12-13-6-5-7-14(8-13)19(24)25/h5-11H,4,12H2,1-3H3,(H,24,25)