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

• ChemBase ID: 39604
• Molecular Formular: C17H16N4O3S
• Molecular Mass: 356.39894
• Monoisotopic Mass: 356.09431139
• SMILES: c1(c2c(=O)n(ccc2)Cc2ccccc2)n(c(nn1)SCC(=O)O)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C)c1cccn(c1=O)Cc1ccccc1
• InChI: InChI=1S/C17H16N4O3S/c1-20-15(18-19-17(20)25-11-14(22)23)13-8-5-9-21(16(13)24)10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,22,23)
• InChIKey: JBGIBZTUKMVLRJ-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}acetic acid
• IUPAC Traditional name: {[5-(1-benzyl-2-oxopyridin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: 2-{[5-(1-Benzyl-2-oxo-1,2-dihydro-3-pyridinyl)-4 methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid; 2-{[5-(1-benzyl-2-oxo-1,2-dihydro-3-pyridinyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD00141402
• PubChem SID: 161002911
• PubChem CID: 1477006

CALCULATED PROPERTIES

• Acid pKa: 3.389105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.46596733
• LogD (pH = 7.4): -1.77177
• Log P: 1.6345147
• Molar Refractivity: 98.016 cm^3
• Polarizability: 36.039574 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192 °C; 190-192°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%