2-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid

• ChemBase ID: 283553
• Molecular Formular: C8H5F3N4O2
• Molecular Mass: 246.1461096
• Monoisotopic Mass: 246.03646008
• SMILES: n12c(nc(n2)CC(=O)O)nccc1C(F)(F)F
• Canonical SMILES: OC(=O)Cc1nn2c(n1)nccc2C(F)(F)F
• InChI: InChI=1S/C8H5F3N4O2/c9-8(10,11)4-1-2-12-7-13-5(3-6(16)17)14-15(4)7/h1-2H,3H2,(H,16,17)
• InChIKey: XUAWXLBZHCBDQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid
• IUPAC Traditional name: [7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid
• Synonyms: 2-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid

Database IDs

• MDL Number: MFCD11215342
• PubChem SID: 180669084
• PubChem CID: 45600685

CALCULATED PROPERTIES

• Acid pKa: 3.256014
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.73645914
• LogD (pH = 7.4): -1.9928751
• Log P: 1.4909611
• Molar Refractivity: 60.4246 cm^3
• Polarizability: 17.38987 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.442

Product Information

• Purity: 95%