7-tert-butyl-6-chloro-3-(2,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

• ChemBase ID: 163165
• Molecular Formular: C15H13ClF2N4
• Molecular Mass: 322.7403264
• Monoisotopic Mass: 322.07968056
• SMILES: c1(cc2n(nc1Cl)c(nn2)c1c(ccc(c1)F)F)C(C)(C)C
• Canonical SMILES: Fc1ccc(c(c1)c1nnc2n1nc(Cl)c(c2)C(C)(C)C)F
• InChI: InChI=1S/C15H13ClF2N4/c1-15(2,3)10-7-12-19-20-14(22(12)21-13(10)16)9-6-8(17)4-5-11(9)18/h4-7H,1-3H3
• InChIKey: GZXWCQOQLLVREN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-tert-butyl-6-chloro-3-(2,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
• IUPAC Traditional name: 7-tert-butyl-6-chloro-3-(2,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
• Synonyms: 6-Chloro-3-(2,5-difluorophenyl)-7-(1,1-dimethylethyl)-1,2,4-triazolo[4,3-b]pyridazine; 7-tert-Butyl-6-chloro-3-(2,5-difluorophenyl)-1,2,4-triazolo[4,3-b]pyridazine

Database IDs

• CAS Number: 286456-54-0
• PubChem SID: 162257300
• PubChem CID: 11255748

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3719606
• LogD (pH = 7.4): 4.371973
• Log P: 4.371973
• Molar Refractivity: 104.0562 cm^3
• Polarizability: 30.433598 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Grey Solid

DETAILS

Toronto Research Chemicals - B690610

Intermediate for the preparation of L-838417.