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

• ChemBase ID: 114353
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: n12c(nnc1ccc(n2)Cl)C1CC1
• Canonical SMILES: Clc1ccc2n(n1)c(nn2)C1CC1
• InChI: InChI=1S/C8H7ClN4/c9-6-3-4-7-10-11-8(5-1-2-5)13(7)12-6/h3-5H,1-2H2
• InChIKey: VJYULOBBCNCMJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11103598
• PubChem SID: 162099515
• PubChem CID: 43144393

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4194943
• LogD (pH = 7.4): 1.4196024
• Log P: 1.4196038
• Molar Refractivity: 61.6958 cm^3
• Polarizability: 18.244852 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Partition Coefficient: 1.657
• Hydrophobicity(logP): 0.845

Product Information

• Purity: 95%; 95+%