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

• ChemBase ID: 96168
• Molecular Formular: C12H6ClF3N4
• Molecular Mass: 298.6510496
• Monoisotopic Mass: 298.02330855
• SMILES: n12c(nnc1ccc(n2)Cl)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: Clc1ccc2n(n1)c(nn2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H6ClF3N4/c13-9-5-6-10-17-18-11(20(10)19-9)7-1-3-8(4-2-7)12(14,15)16/h1-6H
• InChIKey: HTASUBNIRGUCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00277273
• PubChem SID: 162082817
• PubChem CID: 2781065

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4193313
• LogD (pH = 7.4): 3.419361
• Log P: 3.4193616
• Molar Refractivity: 90.9312 cm^3
• Polarizability: 24.93251 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.90276

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%