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

• ChemBase ID: 238592
• Molecular Formular: C6H3ClF2N4
• Molecular Mass: 204.5646264
• Monoisotopic Mass: 204.00143024
• SMILES: n12c(nnc1ccc(n2)Cl)C(F)F
• Canonical SMILES: Clc1ccc2n(n1)c(nn2)C(F)F
• InChI: InChI=1S/C6H3ClF2N4/c7-3-1-2-4-10-11-6(5(8)9)13(4)12-3/h1-2,5H
• InChIKey: ROMPZOMVJLWOLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02186392
• PubChem SID: 164294502
• PubChem CID: 1472385

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0544797
• LogD (pH = 7.4): 1.0544815
• Log P: 1.0544815
• Molar Refractivity: 54.4354 cm^3
• Polarizability: 15.144619 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 0.327

Product Information

• Purity: 95%