6-(2-aminoethoxy)-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

• ChemBase ID: 114401
• Molecular Formular: C14H12F3N5O
• Molecular Mass: 323.2731896
• Monoisotopic Mass: 323.09939469
• SMILES: n12c(nnc1ccc(n2)OCCN)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: NCCOc1ccc2n(n1)c(nn2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H12F3N5O/c15-14(16,17)10-3-1-9(2-4-10)13-20-19-11-5-6-12(21-22(11)13)23-8-7-18/h1-6H,7-8,18H2
• InChIKey: YVMPDKLNDSXKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethoxy)-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
• IUPAC Traditional name: 6-(2-aminoethoxy)-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
• Synonyms: [2-({3-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-yl}oxy)ethyl]amine

Database IDs

• MDL Number: MFCD16652755
• PubChem SID: 162099402
• PubChem CID: 45496254

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7263972
• LogD (pH = 7.4): 0.38078955
• Log P: 2.2349422
• Molar Refractivity: 99.7916 cm^3
• Polarizability: 28.791222 Å^3
• Polar Surface Area: 78.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.35076

Product Information

• Purity: 95+%