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

• ChemBase ID: 39605
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: c1(n(c(nn1)SC(C(=O)O)C)C)c1c(=O)n(ccc1)Cc1ccccc1
• Canonical SMILES: OC(=O)C(Sc1nnc(n1C)c1cccn(c1=O)Cc1ccccc1)C
• InChI: InChI=1S/C18H18N4O3S/c1-12(17(24)25)26-18-20-19-15(21(18)2)14-9-6-10-22(16(14)23)11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H,24,25)
• InChIKey: KEOSXTLXKTVZMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(1-benzyl-2-oxo-1,2-dihydropyridin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
• IUPAC Traditional name: 2-{[5-(1-benzyl-2-oxopyridin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
• Synonyms: 2-{[5-(1-benzyl-2-oxo-1,2-dihydro-3-pyridinyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid; 2-{[5-(1-Benzyl-2-oxo-1,2-dihydro-3-pyridinyl)-4-m ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic aci

Database IDs

• MDL Number: MFCD00141403
• PubChem SID: 161002912
• PubChem CID: 2764978

CALCULATED PROPERTIES

• Acid pKa: 3.4397373
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15164645
• LogD (pH = 7.4): -1.189832
• Log P: 2.203279
• Molar Refractivity: 102.5099 cm^3
• Polarizability: 37.874653 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 197 °C; 194-197°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%