6-chloro-2-methyl-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

• ChemBase ID: 44538
• Molecular Formular: C6H5ClN4O
• Molecular Mass: 184.5831
• Monoisotopic Mass: 184.01518848
• SMILES: n12c(=O)n(nc1ccc(n2)Cl)C
• Canonical SMILES: Clc1ccc2n(n1)c(=O)n(n2)C
• InChI: InChI=1S/C6H5ClN4O/c1-10-6(12)11-5(9-10)3-2-4(7)8-11/h2-3H,1H3
• InChIKey: JUZYQQYVGWIFRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methyl-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
• IUPAC Traditional name: 6-chloro-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
• Synonyms: 6-Chloro-2-methyl[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one

Database IDs

• CAS Number: 65866-54-8
• MDL Number: MFCD11553072
• PubChem SID: 162049301
• PubChem CID: 23000328

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.83307916
• LogD (pH = 7.4): 0.83307916
• Log P: 0.83307916
• Molar Refractivity: 44.3412 cm^3
• Polarizability: 15.897451 Å^3
• Polar Surface Area: 48.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176 °C; 174-176°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%