6-chloro-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine

• ChemBase ID: 73936
• Molecular Formular: C11H7ClN4
• Molecular Mass: 230.65308
• Monoisotopic Mass: 230.03592392
• SMILES: n1c(n2nc(ccc2n1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc2n(n1)c(nn2)c1ccccc1
• InChI: InChI=1S/C11H7ClN4/c12-9-6-7-10-13-14-11(16(10)15-9)8-4-2-1-3-5-8/h1-7H
• InChIKey: CTKDTIYRVIGDLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
• IUPAC Traditional name: 6-chloro-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
• Synonyms: 6-chloro-3-phenyl[1,2,4]triazolo[4,3-b]pyridazine; 6-chloro-3-phenyl-[1,2,4]triazolo[4,3-a]pyridazine; 6-Chloro-3-phenyl-1,2,4-triazolo[4 3-b]pyridazine; 6-chloro-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine

Database IDs

• CAS Number: 7190-80-9
• MDL Number: MFCD00277891
• PubChem SID: 162038855
• PubChem CID: 911462

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5414827
• LogD (pH = 7.4): 2.5415127
• Log P: 2.541513
• Molar Refractivity: 84.9575 cm^3
• Polarizability: 23.725004 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C; 201-203°C
• Partition Coefficient: 2.968
• Hydrophobicity(logP): 2.381

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%