5,7-dimethyl-2H,3H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

• ChemBase ID: 308817
• Molecular Formular: C7H8N4O
• Molecular Mass: 164.16462
• Monoisotopic Mass: 164.0698109
• SMILES: c12n(c(cc(n2)C)C)c(=O)[nH]n1
• Canonical SMILES: Cc1cc(C)n2c(n1)n[nH]c2=O
• InChI: InChI=1S/C7H8N4O/c1-4-3-5(2)11-6(8-4)9-10-7(11)12/h3H,1-2H3,(H,10,12)
• InChIKey: KJSPUHDSNMIONN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-2H,3H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
• IUPAC Traditional name: 5,7-dimethyl-2H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
• Synonyms: 5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3(2H)-one

Database IDs

• CAS Number: 41266-64-2
• MDL Number: MFCD12198489

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3484107
• LogD (pH = 7.4): 0.3436891
• Log P: 0.34847128
• Molar Refractivity: 44.2741 cm^3
• Polarizability: 15.781228 Å^3
• Polar Surface Area: 57.06 Å^2