1-benzyl-3-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1,2-dihydropyridin-2-one

• ChemBase ID: 39599
• Molecular Formular: C15H14N4OS
• Molecular Mass: 298.36286
• Monoisotopic Mass: 298.08883209
• SMILES: c1(c2c(=O)n(ccc2)Cc2ccccc2)n(c(nn1)S)C
• Canonical SMILES: Cn1c(S)nnc1c1cccn(c1=O)Cc1ccccc1
• InChI: InChI=1S/C15H14N4OS/c1-18-13(16-17-15(18)21)12-8-5-9-19(14(12)20)10-11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,17,21)
• InChIKey: SDKWPMJQRYIHMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-benzyl-3-(4-methyl-5-sulfanyl-1,2,4-triazol-3-yl)pyridin-2-one
• Synonyms: 1-Benzyl-3-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-2(1H)-pyridinone

Database IDs

• MDL Number: MFCD00140473
• PubChem SID: 161002906
• PubChem CID: 2764918

CALCULATED PROPERTIES

• Acid pKa: 7.703105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9302276
• LogD (pH = 7.4): 1.7654791
• Log P: 1.9328554
• Molar Refractivity: 87.0347 cm^3
• Polarizability: 31.8036 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255 °C; 253-255°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%