3-[3-(4-methylphenyl)-5-(quinolin-8-ylmethylsulfanyl)-1,2,4-triazol-4-yl]propanoic acid

Systemtic Name: 3-[3-(4-methylphenyl)-5-(quinolin-8-ylmethylsulfanyl)-1,2,4-triazol-4-yl]propanoic acid Openeye Name: 3-[3-(p-tolyl)-5-(8-quinolylmethylsulfanyl)-1,2,4-triazol-4-yl]propanoic acid CAS Name: 3-[3-(4-methylphenyl)-5-(8-quinolinylmethylthio)-1,2,4-triazol-4-yl]propanoic acid IUPAC Name: 3-[3-(4-methylphenyl)-5-(quinolin-8-ylmethylsulfanyl)-1,2,4-triazol-4-yl]propanoic acid Traditional Name: 3-[3-(p-tolyl)-5-(8-quinolylmethylthio)-1,2,4-triazol-4-yl]propionic acid Formula: C22H20N4O2S MolecularWeight: 404.4848

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=NN=C(N2CCC(=O)O)SCC3=CC=CC4=C3N=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)C2=NN=C(N2CCC(=O)O)SCC3=CC=CC4=C3N=CC=C4

InChI

InChI=1S/C22H20N4O2S/c1-15-7-9-17(10-8-15)21-24-25-22(26(21)13-11-19(27)28)29-14-18-5-2-4-16-6-3-12-23-20(16)18/h2-10,12H,11,13-14H2,1H3,(H,27,28)