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

Systemtic Name: 4-[[4,5-bis(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid CAS Name: 4-[[[4,5-bis(phenylmethyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 4-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid Traditional Name: 4-[[(4,5-dibenzyl-1,2,4-triazol-3-yl)thio]methyl]benzoic acid Formula: C24H21N3O2S MolecularWeight: 415.50744

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC2=NN=C(N2CC3=CC=CC=C3)SCC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CC2=NN=C(N2CC3=CC=CC=C3)SCC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C24H21N3O2S/c28-23(29)21-13-11-20(12-14-21)17-30-24-26-25-22(15-18-7-3-1-4-8-18)27(24)16-19-9-5-2-6-10-19/h1-14H,15-17H2,(H,28,29)