6-butyl-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 60767
• Molecular Formular: C10H14N4O
• Molecular Mass: 206.24436
• Monoisotopic Mass: 206.11676109
• SMILES: n12c([nH]c(c(c1=O)CCCC)C)ncn2
• Canonical SMILES: Cc1c(CCCC)c(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C10H14N4O/c1-3-4-5-8-7(2)13-10-11-6-12-14(10)9(8)15/h6H,3-5H2,1-2H3,(H,11,12,13)
• InChIKey: FPELJAWVDAAZKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-butyl-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-butyl-5-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-Butyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

Database IDs

• MDL Number: MFCD07181102
• PubChem SID: 162026508
• PubChem CID: 6462699

CALCULATED PROPERTIES

• Acid pKa: 10.452175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9453305
• LogD (pH = 7.4): 1.9449693
• Log P: 1.9453351
• Molar Refractivity: 60.2002 cm^3
• Polarizability: 21.2311 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false