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

Systemtic Name: 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 2-[[4-allyl-5-(p-tolylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 2-[[[5-[[(4-methylphenyl)thio]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 2-[[[4-allyl-5-[(p-tolylthio)methyl]-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C21H21N3O2S2 MolecularWeight: 411.54034

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCC2=NN=C(N2CC=C)SCC3=CC=CC=C3C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)SCC2=NN=C(N2CC=C)SCC3=CC=CC=C3C(=O)O

InChI

InChI=1S/C21H21N3O2S2/c1-3-12-24-19(14-27-17-10-8-15(2)9-11-17)22-23-21(24)28-13-16-6-4-5-7-18(16)20(25)26/h3-11H,1,12-14H2,2H3,(H,25,26)