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

• ChemBase ID: 115434
• Molecular Formular: C10H12N4OS
• Molecular Mass: 236.29348
• Monoisotopic Mass: 236.07318202
• SMILES: c1(c2c(=O)n(ccc2)CC)n(c(nn1)S)C
• Canonical SMILES: CCn1cccc(c1=O)c1nnc(n1C)S
• InChI: InChI=1S/C10H12N4OS/c1-3-14-6-4-5-7(9(14)15)8-11-12-10(16)13(8)2/h4-6H,3H2,1-2H3,(H,12,16)
• InChIKey: KRZVUAZHIAKRFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-ethyl-3-(4-methyl-5-sulfanyl-1,2,4-triazol-3-yl)pyridin-2-one
• Synonyms: 5-(1-ethyl-2-methylene-1,2-dihydropyridin-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD18459041
• PubChem SID: 162101417
• PubChem CID: 33677274

CALCULATED PROPERTIES

• Acid pKa: 7.743894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5627957
• LogD (pH = 7.4): 0.4102333
• Log P: 0.5651902
• Molar Refractivity: 67.1707 cm^3
• Polarizability: 24.075525 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.606

Product Information

• Purity: 95+%