potassium 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase ID: 254553
• Molecular Formular: C7H2F3KN4O2
• Molecular Mass: 270.2098896
• Monoisotopic Mass: 269.97669166
• SMILES: c1(c(cnc2n1ncn2)C(=O)[O-])C(F)(F)F.[K+]
• Canonical SMILES: [O-]C(=O)c1cnc2n(c1C(F)(F)F)ncn2.[K+]
• InChI: InChI=1S/C7H3F3N4O2.K/c8-7(9,10)4-3(5(15)16)1-11-6-12-2-13-14(4)6;/h1-2H,(H,15,16);/q;+1/p-1
• InChIKey: CTXFHGLLIMQZKR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: potassium 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• Synonyms: potassium 7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD09802204
• PubChem SID: 164310463
• PubChem CID: 43810478

CALCULATED PROPERTIES

• Acid pKa: 3.531204
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2937149
• LogD (pH = 7.4): -2.6978588
• Log P: 0.6679851
• Molar Refractivity: 67.5494 cm^3
• Polarizability: 15.517573 Å^3
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.474

Product Information

• Purity: 95%