1-{5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl}ethan-1-one

• ChemBase ID: 253320
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: n12c(c(cnc1nnc2)C(=O)C)C
• Canonical SMILES: CC(=O)c1cnc2n(c1C)cnn2
• InChI: InChI=1S/C8H8N4O/c1-5-7(6(2)13)3-9-8-11-10-4-12(5)8/h3-4H,1-2H3
• InChIKey: MKHZAMWKHLTPHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl}ethanone
• Synonyms: 1-(5-methyl[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)ethanone

Database IDs

• MDL Number: MFCD09040446
• PubChem SID: 164309230
• PubChem CID: 16227754

CALCULATED PROPERTIES

• Acid pKa: 15.390831
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3960496
• LogD (pH = 7.4): -1.3959492
• Log P: -1.3959479
• Molar Refractivity: 50.5583 cm^3
• Polarizability: 17.08354 Å^3
• Polar Surface Area: 60.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 193°C
• Hydrophobicity(logP): -0.644

Product Information

• Purity: 95%