6-chloro-3-(3-methylfuran-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine

• ChemBase ID: 270185
• Molecular Formular: C10H7ClN4O
• Molecular Mass: 234.64178
• Monoisotopic Mass: 234.03083854
• SMILES: c1(n2c(nn1)ccc(n2)Cl)c1c(cco1)C
• Canonical SMILES: Clc1ccc2n(n1)c(nn2)c1occc1C
• InChI: InChI=1S/C10H7ClN4O/c1-6-4-5-16-9(6)10-13-12-8-3-2-7(11)14-15(8)10/h2-5H,1H3
• InChIKey: OACABCVUGSJTGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11182575
• PubChem SID: 164326095
• PubChem CID: 43144384

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1151774
• LogD (pH = 7.4): 2.115181
• Log P: 2.1151812
• Molar Refractivity: 82.3896 cm^3
• Polarizability: 22.424356 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.815

Product Information

• Purity: 95%