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

• ChemBase ID: 270407
• Molecular Formular: C7H4ClF3N4
• Molecular Mass: 236.5816696
• Monoisotopic Mass: 236.00765849
• SMILES: n12c(nnc1ccc(n2)Cl)CC(F)(F)F
• Canonical SMILES: Clc1ccc2n(n1)c(nn2)CC(F)(F)F
• InChI: InChI=1S/C7H4ClF3N4/c8-4-1-2-5-12-13-6(15(5)14-4)3-7(9,10)11/h1-2H,3H2
• InChIKey: RKHIHLDFDRKWDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11182549
• PubChem SID: 164326317
• PubChem CID: 43144349

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.704744
• LogD (pH = 7.4): 1.7047702
• Log P: 1.7047704
• Molar Refractivity: 59.856 cm^3
• Polarizability: 16.81449 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 0.874

Product Information

• Purity: 95%