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

Systemtic Name: 2-[[4-phenyl-5-(phenylsulfonylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 2-[[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 2-[[[5-(besylmethyl)-4-phenyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C23H19N3O4S2 MolecularWeight: 465.54466

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)N2C(=NN=C2SCC3=CC=CC=C3C(=O)O)CS(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

C1=CC=C(C=C1)N2C(=NN=C2SCC3=CC=CC=C3C(=O)O)CS(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C23H19N3O4S2/c27-22(28)20-14-8-7-9-17(20)15-31-23-25-24-21(26(23)18-10-3-1-4-11-18)16-32(29,30)19-12-5-2-6-13-19/h1-14H,15-16H2,(H,27,28)