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

• ChemBase ID: 116602
• Molecular Formular: C10H6FN5O
• Molecular Mass: 231.1859432
• Monoisotopic Mass: 231.05563806
• SMILES: c12c(nnn1c1ccc(cc1)F)c(=O)[nH]cn2
• Canonical SMILES: Fc1ccc(cc1)n1nnc2c1nc[nH]c2=O
• InChI: InChI=1S/C10H6FN5O/c11-6-1-3-7(4-2-6)16-9-8(14-15-16)10(17)13-5-12-9/h1-5H,(H,12,13,17)
• InChIKey: OXFYPLFTEIYDCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11588496
• PubChem SID: 162101583
• PubChem CID: 28288510

CALCULATED PROPERTIES

• Acid pKa: 8.540526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0471774
• LogD (pH = 7.4): 1.0207577
• Log P: 1.0475277
• Molar Refractivity: 58.7158 cm^3
• Polarizability: 20.97089 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.83159

Product Information

• Purity: 95+%