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

Systemtic Name: 2-[[4-ethyl-5-(phenylsulfonylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 2-[[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 2-[[[5-(besylmethyl)-4-ethyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C19H19N3O4S2 MolecularWeight: 417.50186

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SCC2=CC=CC=C2C(=O)O)CS(=O)(=O)C3=CC=CC=C3

Isomeric SMILES

CCN1C(=NN=C1SCC2=CC=CC=C2C(=O)O)CS(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C19H19N3O4S2/c1-2-22-17(13-28(25,26)15-9-4-3-5-10-15)20-21-19(22)27-12-14-8-6-7-11-16(14)18(23)24/h3-11H,2,12-13H2,1H3,(H,23,24)