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

• ChemBase ID: 114354
• Molecular Formular: C9H5ClN4O
• Molecular Mass: 220.6152
• Monoisotopic Mass: 220.01518848
• SMILES: n12c(nnc1ccc(n2)Cl)c1occc1
• Canonical SMILES: Clc1ccc2n(n1)c(nn2)c1ccco1
• InChI: InChI=1S/C9H5ClN4O/c10-7-3-4-8-11-12-9(14(8)13-7)6-2-1-5-15-6/h1-5H
• InChIKey: DKIRHRYJCPVVMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11182543
• PubChem SID: 162099516
• PubChem CID: 21537475

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6017561
• LogD (pH = 7.4): 1.6017597
• Log P: 1.6017597
• Molar Refractivity: 77.3484 cm^3
• Polarizability: 20.673355 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.333

Product Information

• Purity: 95+%