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

• ChemBase ID: 115432
• Molecular Formular: C10H12N4OS
• Molecular Mass: 236.29348
• Monoisotopic Mass: 236.07318202
• SMILES: n1(c(c2cn(c(=O)cc2)CC)nnc1S)C
• Canonical SMILES: CCn1cc(ccc1=O)c1nnc(n1C)S
• InChI: InChI=1S/C10H12N4OS/c1-3-14-6-7(4-5-8(14)15)9-11-12-10(16)13(9)2/h4-6H,3H2,1-2H3,(H,12,16)
• InChIKey: HNCLYPKVFREGFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986527
• PubChem SID: 162100340
• PubChem CID: 33677270

CALCULATED PROPERTIES

• Acid pKa: 7.7819996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41077915
• LogD (pH = 7.4): 0.26896
• Log P: 0.41300094
• Molar Refractivity: 67.0956 cm^3
• Polarizability: 24.076637 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.688

Product Information

• Purity: 95+%