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

• ChemBase ID: 40217
• Molecular Formular: C5H2Cl2N4
• Molecular Mass: 189.00218
• Monoisotopic Mass: 187.96565144
• SMILES: n12c(nnc1ccc(n2)Cl)Cl
• Canonical SMILES: Clc1ccc2n(n1)c(Cl)nn2
• InChI: InChI=1S/C5H2Cl2N4/c6-3-1-2-4-8-9-5(7)11(4)10-3/h1-2H
• InChIKey: YHVQNULRPMZYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloro-[1,2,4]triazolo[4,3-b]pyridazine
• IUPAC Traditional name: 3,6-dichloro-[1,2,4]triazolo[4,3-b]pyridazine
• Synonyms: 3,6-Dichloro[1,2,4]triazolo[4,3-b]pyridazine

Database IDs

• CAS Number: 33050-38-3
• MDL Number: MFCD00139673
• PubChem SID: 162044980
• PubChem CID: 1482346

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4307554
• LogD (pH = 7.4): 1.4307572
• Log P: 1.4307572
• Molar Refractivity: 54.8818 cm^3
• Polarizability: 15.640951 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 143 °C; 140-143°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%