2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 2-[[4-methyl-5-(p-tolylsulfonylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 2-[[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 2-[[[4-methyl-5-(tosylmethyl)-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:

CC1=CC=C(C=C1)S(=O)(=O)CC2=NN=C(N2C)SCC3=CC=CC=C3C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)CC2=NN=C(N2C)SCC3=CC=CC=C3C(=O)O

InChI

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