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

Systemtic Name: 4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-methyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-methyl-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-methyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C16H14N4O2S MolecularWeight: 326.37296

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=C1SCC2=CC=C(C=C2)C(=O)O)C3=CN=CC=C3

Isomeric SMILES

CN1C(=NN=C1SCC2=CC=C(C=C2)C(=O)O)C3=CN=CC=C3

InChI

InChI=1S/C16H14N4O2S/c1-20-14(13-3-2-8-17-9-13)18-19-16(20)23-10-11-4-6-12(7-5-11)15(21)22/h2-9H,10H2,1H3,(H,21,22)