6-chloro-3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazine

• ChemBase ID: 114355
• Molecular Formular: C10H7ClN4S
• Molecular Mass: 250.70738
• Monoisotopic Mass: 250.00799492
• SMILES: n12c(nnc1ccc(n2)Cl)Cc1sccc1
• Canonical SMILES: Clc1ccc2n(n1)c(nn2)Cc1cccs1
• InChI: InChI=1S/C10H7ClN4S/c11-8-3-4-9-12-13-10(15(9)14-8)6-7-2-1-5-16-7/h1-5H,6H2
• InChIKey: BJBFZKPLPRFQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazine
• IUPAC Traditional name: 6-chloro-3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazine
• Synonyms: 6-chloro-3-(2-thienylmethyl)[1,2,4]triazolo[4,3-b]pyridazine

Database IDs

• MDL Number: MFCD11182588
• PubChem SID: 162099174
• PubChem CID: 43144403

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3869646
• LogD (pH = 7.4): 2.387028
• Log P: 2.3870287
• Molar Refractivity: 75.9084 cm^3
• Polarizability: 23.543114 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.236

Product Information

• Purity: 95+%