7-amino-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-ol

• ChemBase ID: 117208
• Molecular Formular: C6H4F3N5O
• Molecular Mass: 219.1240696
• Monoisotopic Mass: 219.03679443
• SMILES: c12n(nc(n1)C(F)(F)F)c(cc(n2)O)N
• Canonical SMILES: Oc1cc(N)n2c(n1)nc(n2)C(F)(F)F
• InChI: InChI=1S/C6H4F3N5O/c7-6(8,9)4-12-5-11-3(15)1-2(10)14(5)13-4/h1H,10H2,(H,11,12,13,15)
• InChIKey: CDGVGANQHOUKCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-ol
• IUPAC Traditional name: 7-amino-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-ol
• Synonyms: 7-amino-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-5-ol hydrocloride

Database IDs

• MDL Number: MFCD21091507
• PubChem SID: 162102710
• PubChem CID: 34115423

CALCULATED PROPERTIES

• Acid pKa: 9.68291
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5079029
• LogD (pH = 7.4): 1.5057337
• Log P: 1.5079306
• Molar Refractivity: 55.4876 cm^3
• Polarizability: 14.960333 Å^3
• Polar Surface Area: 89.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.40024

Product Information

• Purity: 95+%
• Salt Data: HCl