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

Systemtic Name: 3-[[5-(phenylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid CAS Name: 3-[[[5-(phenylmethyl)-1H-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 3-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid Traditional Name: 3-[[(5-benzyl-1H-1,2,4-triazol-3-yl)thio]methyl]benzoic acid Formula: C17H15N3O2S MolecularWeight: 325.3849

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC2=NC(=NN2)SCC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CC2=NC(=NN2)SCC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C17H15N3O2S/c21-16(22)14-8-4-7-13(9-14)11-23-17-18-15(19-20-17)10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,21,22)(H,18,19,20)