6-chloro-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

• ChemBase ID: 238201
• Molecular Formular: C8H6ClF3N4
• Molecular Mass: 250.6082496
• Monoisotopic Mass: 250.02330855
• SMILES: n12c(nnc1C(F)(F)F)c(c(c(n2)Cl)C)C
• Canonical SMILES: Cc1c(Cl)nn2c(c1C)nnc2C(F)(F)F
• InChI: InChI=1S/C8H6ClF3N4/c1-3-4(2)6-13-14-7(8(10,11)12)16(6)15-5(3)9/h1-2H3
• InChIKey: LHKSYJDLZQRJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
• IUPAC Traditional name: 6-chloro-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
• Synonyms: 6-chloro-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

Database IDs

• MDL Number: MFCD22378598
• PubChem SID: 164294111
• PubChem CID: 71627338

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7989776
• LogD (pH = 7.4): 2.798979
• Log P: 2.798979
• Molar Refractivity: 65.3892 cm^3
• Polarizability: 18.512732 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 2.035

Product Information

• Purity: 95%