methyl 2-{6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}acetate

• ChemBase ID: 121200
• Molecular Formular: C8H7ClN4O2
• Molecular Mass: 226.61978
• Monoisotopic Mass: 226.02575316
• SMILES: n12c(nnc1ccc(n2)Cl)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1nnc2n1nc(Cl)cc2
• InChI: InChI=1S/C8H7ClN4O2/c1-15-8(14)4-7-11-10-6-3-2-5(9)12-13(6)7/h2-3H,4H2,1H3
• InChIKey: BVLMRSBIVKFCQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}acetate
• IUPAC Traditional name: methyl 2-{6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}acetate
• Synonyms: methyl 2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)acetate

Database IDs

• PubChem SID: 162215553
• PubChem CID: 39732406

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6779156
• LogD (pH = 7.4): 0.6779299
• Log P: 0.67793006
• Molar Refractivity: 65.4098 cm^3
• Polarizability: 19.92873 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true