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

Systemtic Name: 4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-allyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-allyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C20H19N3O3S MolecularWeight: 381.44816

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)C2=NN=C(N2CC=C)SCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

COC1=CC=CC(=C1)C2=NN=C(N2CC=C)SCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C20H19N3O3S/c1-3-11-23-18(16-5-4-6-17(12-16)26-2)21-22-20(23)27-13-14-7-9-15(10-8-14)19(24)25/h3-10,12H,1,11,13H2,2H3,(H,24,25)