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

• ChemBase ID: 101884
• Molecular Formular: C13H9F3N4O
• Molecular Mass: 294.2319696
• Monoisotopic Mass: 294.07284559
• SMILES: n12c(nnc1ccc(n2)OC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1ccc2n(n1)c(nn2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H9F3N4O/c1-21-11-7-6-10-17-18-12(20(10)19-11)8-2-4-9(5-3-8)13(14,15)16/h2-7H,1H3
• InChIKey: QYFCMHYWVYOKJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
• IUPAC Traditional name: 6-methoxy-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
• Synonyms: 6-methoxy-3-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazine

Database IDs

• CAS Number: 289651-70-3
• MDL Number: MFCD00831640
• PubChem SID: 162088001
• PubChem CID: 2775307

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0318856
• LogD (pH = 7.4): 3.0319254
• Log P: 3.031926
• Molar Refractivity: 91.8418 cm^3
• Polarizability: 25.454102 Å^3
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%