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

• ChemBase ID: 121929
• Molecular Formular: C6H6N4O
• Molecular Mass: 150.13804
• Monoisotopic Mass: 150.05416083
• SMILES: n12c(ncn2)[nH]c(cc1=O)C
• Canonical SMILES: Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3H,1H3,(H,7,8,9)
• InChIKey: INVVMIXYILXINW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01545501
• PubChem SID: 162216282
• PubChem CID: 75629

CALCULATED PROPERTIES

• Acid pKa: 10.567848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21607508
• LogD (pH = 7.4): 0.21579833
• Log P: 0.21607861
• Molar Refractivity: 42.0401 cm^3
• Polarizability: 13.919438 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%