5-(chloromethyl)-7-ethoxy-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

• ChemBase ID: 254987
• Molecular Formular: C9H8ClF3N4O
• Molecular Mass: 280.6342296
• Monoisotopic Mass: 280.03387324
• SMILES: n12c(nc(n1)C(F)(F)F)nc(cc2OCC)CCl
• Canonical SMILES: CCOc1cc(CCl)nc2n1nc(n2)C(F)(F)F
• InChI: InChI=1S/C9H8ClF3N4O/c1-2-18-6-3-5(4-10)14-8-15-7(9(11,12)13)16-17(6)8/h3H,2,4H2,1H3
• InChIKey: UWWZKZDMXKQKPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863447
• PubChem SID: 164310897
• PubChem CID: 25489712

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8733275
• LogD (pH = 7.4): 2.8733275
• Log P: 2.8733275
• Molar Refractivity: 69.0493 cm^3
• Polarizability: 21.103262 Å^3
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.339

Product Information

• Purity: 95%