7-{1-[3-(trifluoromethyl)phenoxy]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

• ChemBase ID: 40245
• Molecular Formular: C14H12F3N5O
• Molecular Mass: 323.2731896
• Monoisotopic Mass: 323.09939469
• SMILES: n12c(nc(n2)N)nccc1C(Oc1cc(ccc1)C(F)(F)F)C
• Canonical SMILES: Nc1nc2n(n1)c(ccn2)C(Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C14H12F3N5O/c1-8(11-5-6-19-13-20-12(18)21-22(11)13)23-10-4-2-3-9(7-10)14(15,16)17/h2-8H,1H3,(H2,18,21)
• InChIKey: RXPWVZSANXRTAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{1-[3-(trifluoromethyl)phenoxy]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
• IUPAC Traditional name: 7-{1-[3-(trifluoromethyl)phenoxy]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
• Synonyms: 7-{1-[3-(Trifluoromethyl)phenoxy]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine; 7-[1-[3-(Trifluoromethyl)phenoxy]ethyl][1,2,4]triazolo[1,5-a]pyrimidin-2-amine 97%; 7-{1-[3-(trifluoromethyl)phenoxy]ethyl}[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

Database IDs

• MDL Number: MFCD00243589
• PubChem SID: 162045008
• PubChem CID: 2777575

CALCULATED PROPERTIES

• Acid pKa: 14.8344965
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8436155
• LogD (pH = 7.4): 2.843639
• Log P: 2.8436391
• Molar Refractivity: 89.5971 cm^3
• Polarizability: 27.818962 Å^3
• Polar Surface Area: 78.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184 °C; 182-184°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%