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

• ChemBase ID: 114379
• Molecular Formular: C10H6ClN5
• Molecular Mass: 231.64114
• Monoisotopic Mass: 231.0311729
• SMILES: n12c(nnc1ccc(n2)Cl)c1cnccc1
• Canonical SMILES: Clc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C10H6ClN5/c11-8-3-4-9-13-14-10(16(9)15-8)7-2-1-5-12-6-7/h1-6H
• InChIKey: APXVJDJWZWKXIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}pyridine
• IUPAC Traditional name: 3-{6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}pyridine
• Synonyms: 6-chloro-3-pyridin-3-yl[1,2,4]triazolo[4,3-b]pyridazine

Database IDs

• MDL Number: MFCD11182573
• PubChem SID: 162099338
• PubChem CID: 43144381

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3150537
• LogD (pH = 7.4): 1.3237287
• Log P: 1.3238406
• Molar Refractivity: 82.8006 cm^3
• Polarizability: 22.853012 Å^3
• Polar Surface Area: 55.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.735

Product Information

• Purity: 95+%