6-chloro-3-ethyl-[1,2,4]triazolo[4,3-b]pyridazine

• ChemBase ID: 113470
• Molecular Formular: C7H7ClN4
• Molecular Mass: 182.61028
• Monoisotopic Mass: 182.03592392
• SMILES: n12c(nnc2CC)ccc(n1)Cl
• Canonical SMILES: CCc1nnc2n1nc(Cl)cc2
• InChI: InChI=1S/C7H7ClN4/c1-2-6-9-10-7-4-3-5(8)11-12(6)7/h3-4H,2H2,1H3
• InChIKey: FXGLEUMJGWWUAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-ethyl-[1,2,4]triazolo[4,3-b]pyridazine
• IUPAC Traditional name: 6-chloro-3-ethyl-[1,2,4]triazolo[4,3-b]pyridazine
• Synonyms: 6-chloro-3-ethyl[1,2,4]triazolo[4,3-b]pyridazine; 6-chloro-3-ethyl-[1,2,4]triazolo[4,3-b]pyridazine

Database IDs

• CAS Number: 1144442-91-0
• MDL Number: MFCD11103589
• PubChem SID: 162098978
• PubChem CID: 38999958

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3401899
• LogD (pH = 7.4): 1.3403414
• Log P: 1.3403434
• Molar Refractivity: 58.9235 cm^3
• Polarizability: 17.128958 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Partition Coefficient: 1.781
• Hydrophobicity(logP): 0.93

Product Information

• Purity: 95%; 95+%