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

Systemtic Name: 4-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C24H21N3O4S MolecularWeight: 447.50624

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC4=CC=C(C=C4)C(=O)O)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC4=CC=C(C=C4)C(=O)O)OC

InChI

InChI=1S/C24H21N3O4S/c1-30-20-13-12-18(14-21(20)31-2)22-25-26-24(27(22)19-6-4-3-5-7-19)32-15-16-8-10-17(11-9-16)23(28)29/h3-14H,15H2,1-2H3,(H,28,29)