8-methoxy-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

• ChemBase ID: 93131
• Molecular Formular: C13H9F3N4O
• Molecular Mass: 294.2319696
• Monoisotopic Mass: 294.07284559
• SMILES: n12c(nnc1c(ccn2)OC)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: COc1ccnn2c1nnc2c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H9F3N4O/c1-21-10-6-7-17-20-11(18-19-12(10)20)8-2-4-9(5-3-8)13(14,15)16/h2-7H,1H3
• InChIKey: CDSVHLBHIDYTKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
• IUPAC Traditional name: 8-methoxy-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
• Synonyms: 8-Methoxy-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazolo[4,3-b]pyridazine 97%

Database IDs

• MDL Number: MFCD01073588
• PubChem SID: 162079816
• PubChem CID: 40429035

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4374607
• LogD (pH = 7.4): 2.4374683
• Log P: 2.4374685
• Molar Refractivity: 91.5283 cm^3
• Polarizability: 25.455292 Å^3
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142°C

Safety Information

• Storage Warning: Irritant