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

• ChemBase ID: 309628
• Molecular Formular: C6H6ClN5
• Molecular Mass: 183.59834
• Monoisotopic Mass: 183.0311729
• SMILES: n12c(nnc1ccc(n2)Cl)CN
• Canonical SMILES: NCc1nnc2n1nc(Cl)cc2
• InChI: InChI=1S/C6H6ClN5/c7-4-1-2-5-9-10-6(3-8)12(5)11-4/h1-2H,3,8H2
• InChIKey: RYFLXHQVAMDHHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982722

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5517366
• LogD (pH = 7.4): -0.8626989
• Log P: -0.2843223
• Molar Refractivity: 57.6563 cm^3
• Polarizability: 16.907574 Å^3
• Polar Surface Area: 69.1 Å^2