7-chloro-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

• ChemBase ID: 246188
• Molecular Formular: C7H4ClF3N4
• Molecular Mass: 236.5816696
• Monoisotopic Mass: 236.00765849
• SMILES: n12c(nc(n1)C(F)(F)F)nc(cc2Cl)C
• Canonical SMILES: Cc1cc(Cl)n2c(n1)nc(n2)C(F)(F)F
• InChI: InChI=1S/C7H4ClF3N4/c1-3-2-4(8)15-6(12-3)13-5(14-15)7(9,10)11/h2H,1H3
• InChIKey: ZPRYBESGXFDOSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06243108
• PubChem SID: 164302098
• PubChem CID: 1500131

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3736596
• LogD (pH = 7.4): 2.3736596
• Log P: 2.3736596
• Molar Refractivity: 58.6369 cm^3
• Polarizability: 16.792538 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.968

Product Information

• Purity: 95%