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

Systemtic Name: 2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 2-[[4-ethyl-5-(p-tolylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 2-[[[4-ethyl-5-[[(4-methylphenyl)thio]methyl]-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 2-[[[4-ethyl-5-[(p-tolylthio)methyl]-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C20H21N3O2S2 MolecularWeight: 399.52964

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SCC2=CC=CC=C2C(=O)O)CSC3=CC=C(C=C3)C

Isomeric SMILES

CCN1C(=NN=C1SCC2=CC=CC=C2C(=O)O)CSC3=CC=C(C=C3)C

InChI

InChI=1S/C20H21N3O2S2/c1-3-23-18(13-26-16-10-8-14(2)9-11-16)21-22-20(23)27-12-15-6-4-5-7-17(15)19(24)25/h4-11H,3,12-13H2,1-2H3,(H,24,25)