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

Systemtic Name: 2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 2-[[4-allyl-5-(p-tolylsulfonylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 2-[[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 2-[[[4-allyl-5-(tosylmethyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C21H21N3O4S2 MolecularWeight: 443.53914

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)CC2=NN=C(N2CC=C)SCC3=CC=CC=C3C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)CC2=NN=C(N2CC=C)SCC3=CC=CC=C3C(=O)O

InChI

InChI=1S/C21H21N3O4S2/c1-3-12-24-19(14-30(27,28)17-10-8-15(2)9-11-17)22-23-21(24)29-13-16-6-4-5-7-18(16)20(25)26/h3-11H,1,12-14H2,2H3,(H,25,26)