3-(4-methylphenyl)-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one

• ChemBase ID: 116606
• Molecular Formular: C11H9N5O
• Molecular Mass: 227.22206
• Monoisotopic Mass: 227.08070993
• SMILES: c12c(nnn1c1ccc(cc1)C)c(=O)[nH]cn2
• Canonical SMILES: Cc1ccc(cc1)n1nnc2c1nc[nH]c2=O
• InChI: InChI=1S/C11H9N5O/c1-7-2-4-8(5-3-7)16-10-9(14-15-16)11(17)13-6-12-10/h2-6H,1H3,(H,12,13,17)
• InChIKey: KWXWEYGSHCIMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
• IUPAC Traditional name: 3-(4-methylphenyl)-6H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
• Synonyms: 3-(4-methylphenyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one

Database IDs

• MDL Number: MFCD11588484
• PubChem SID: 162102177
• PubChem CID: 12597303

CALCULATED PROPERTIES

• Acid pKa: 8.540527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4178969
• LogD (pH = 7.4): 1.3914771
• Log P: 1.4182472
• Molar Refractivity: 63.5406 cm^3
• Polarizability: 22.97682 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.97659

Product Information

• Purity: 95+%