3-{[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid

• ChemBase ID: 31488
• Molecular Formular: C11H12N4O2S
• Molecular Mass: 264.30358
• Monoisotopic Mass: 264.06809664
• SMILES: n1(c(nnc1SCCC(=O)O)c1ccncc1)C
• Canonical SMILES: OC(=O)CCSc1nnc(n1C)c1ccncc1
• InChI: InChI=1S/C11H12N4O2S/c1-15-10(8-2-5-12-6-3-8)13-14-11(15)18-7-4-9(16)17/h2-3,5-6H,4,7H2,1H3,(H,16,17)
• InChIKey: IEPTYDFAOLPKKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
• IUPAC Traditional name: 3-{[4-methyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
• Synonyms: 3-{[4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}propanoic acid; 3-(4-Methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-propionic acid

Database IDs

• CAS Number: 838843-11-1
• MDL Number: MFCD04207873
• PubChem SID: 160994795
• PubChem CID: 1089133

CALCULATED PROPERTIES

• Acid pKa: 3.5077107
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8671391
• LogD (pH = 7.4): -2.4162524
• Log P: 0.23657352
• Molar Refractivity: 80.1358 cm^3
• Polarizability: 26.536282 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false