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

• ChemBase ID: 116629
• Molecular Formular: C11H6F3N5O2
• Molecular Mass: 297.1928496
• Monoisotopic Mass: 297.04735912
• SMILES: c12c(nnn1c1ccc(OC(F)(F)F)cc1)c(=O)[nH]cn2
• Canonical SMILES: O=c1[nH]cnc2c1nnn2c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C11H6F3N5O2/c12-11(13,14)21-7-3-1-6(2-4-7)19-9-8(17-18-19)10(20)16-5-15-9/h1-5H,(H,15,16,20)
• InChIKey: CPXYNQRIZZPMNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986802
• PubChem SID: 162102179
• PubChem CID: 33678800

CALCULATED PROPERTIES

• Acid pKa: 8.540526
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.335587
• LogD (pH = 7.4): 2.3091674
• Log P: 2.3359373
• Molar Refractivity: 61.5697 cm^3
• Polarizability: 23.315481 Å^3
• Polar Surface Area: 81.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.07735

Product Information

• Purity: 95+%