6-(2-aminoethoxy)-3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

• ChemBase ID: 114389
• Molecular Formular: C13H12ClN5O
• Molecular Mass: 289.72028
• Monoisotopic Mass: 289.07303771
• SMILES: n12c(nnc1ccc(n2)OCCN)c1cc(Cl)ccc1
• Canonical SMILES: NCCOc1ccc2n(n1)c(nn2)c1cccc(c1)Cl
• InChI: InChI=1S/C13H12ClN5O/c14-10-3-1-2-9(8-10)13-17-16-11-4-5-12(18-19(11)13)20-7-6-15/h1-5,8H,6-7,15H2
• InChIKey: AEUDOZRPZQUDSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethoxy)-3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
• IUPAC Traditional name: 6-(2-aminoethoxy)-3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
• Synonyms: (2-{[3-(3-chlorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}ethyl)amine

Database IDs

• MDL Number: MFCD16652743
• PubChem SID: 162100659
• PubChem CID: 45496242

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0001988
• LogD (pH = 7.4): 0.10698577
• Log P: 1.9611384
• Molar Refractivity: 98.6227 cm^3
• Polarizability: 29.549768 Å^3
• Polar Surface Area: 78.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.045

Product Information

• Purity: 95+%