6-chloro-3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

• ChemBase ID: 268639
• Molecular Formular: C11H5Cl3N4
• Molecular Mass: 299.5432
• Monoisotopic Mass: 297.95797922
• SMILES: n12c(nnc1ccc(n2)Cl)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)cc(c1)c1nnc2n1nc(Cl)cc2
• InChI: InChI=1S/C11H5Cl3N4/c12-7-3-6(4-8(13)5-7)11-16-15-10-2-1-9(14)17-18(10)11/h1-5H
• InChIKey: ITBNZOJFBLQEQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
• IUPAC Traditional name: 6-chloro-3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
• Synonyms: 6-chloro-3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

Database IDs

• MDL Number: MFCD11540490
• PubChem SID: 164324549
• PubChem CID: 43327007

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.749576
• LogD (pH = 7.4): 3.749602
• Log P: 3.7496023
• Molar Refractivity: 94.5671 cm^3
• Polarizability: 27.55717 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 3.656

Product Information

• Purity: 95%