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

• ChemBase ID: 58086
• Molecular Formular: C6H5ClN4
• Molecular Mass: 168.5837
• Monoisotopic Mass: 168.02027386
• SMILES: n12c(nnc2C)ccc(n1)Cl
• Canonical SMILES: Clc1ccc2n(n1)c(C)nn2
• InChI: InChI=1S/C6H5ClN4/c1-4-8-9-6-3-2-5(7)10-11(4)6/h2-3H,1H3
• InChIKey: NHLQOVMOYMLRHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7197-01-5
• MDL Number: MFCD00975127
• PubChem SID: 162062849
• PubChem CID: 911387

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6396128
• LogD (pH = 7.4): 0.6398051
• Log P: 0.6398075
• Molar Refractivity: 54.2966 cm^3
• Polarizability: 15.307279 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Partition Coefficient: 1.306
• Hydrophobicity(logP): 0.847

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%