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

• ChemBase ID: 123152
• Molecular Formular: C6H2ClF3N4
• Molecular Mass: 222.5550896
• Monoisotopic Mass: 221.99200842
• SMILES: n12c(nnc1ccc(n2)Cl)C(F)(F)F
• Canonical SMILES: Clc1ccc2n(n1)c(nn2)C(F)(F)F
• InChI: InChI=1S/C6H2ClF3N4/c7-3-1-2-4-11-12-5(6(8,9)10)14(4)13-3/h1-2H
• InChIKey: IJESFQCCOFNOQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40971-95-7
• MDL Number: MFCD00505462
• PubChem SID: 162217505
• PubChem CID: 613657

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7721355
• LogD (pH = 7.4): 1.7721362
• Log P: 1.7721362
• Molar Refractivity: 55.3068 cm^3
• Polarizability: 15.119777 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.28

Product Information

• Purity: 95%