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

• ChemBase ID: 114356
• Molecular Formular: C7H7ClN4O
• Molecular Mass: 198.60968
• Monoisotopic Mass: 198.03083854
• SMILES: n12c(nnc1ccc(n2)Cl)COC
• Canonical SMILES: COCc1nnc2n1nc(Cl)cc2
• InChI: InChI=1S/C7H7ClN4O/c1-13-4-7-10-9-6-3-2-5(8)11-12(6)7/h2-3H,4H2,1H3
• InChIKey: WTJFOKBEZNTZSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14611321
• PubChem SID: 162099617
• PubChem CID: 45496233

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.46567875
• LogD (pH = 7.4): 0.4656859
• Log P: 0.465686
• Molar Refractivity: 60.75 cm^3
• Polarizability: 17.951883 Å^3
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.098

Product Information

• Purity: 95+%