3-bromo-5-(oxolan-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 59091
• Molecular Formular: C6H8BrN3O
• Molecular Mass: 218.05122
• Monoisotopic Mass: 216.98507389
• SMILES: n1c([nH]nc1Br)C1OCCC1
• Canonical SMILES: Brc1n[nH]c(n1)C1CCCO1
• InChI: InChI=1S/C6H8BrN3O/c7-6-8-5(9-10-6)4-2-1-3-11-4/h4H,1-3H2,(H,8,9,10)
• InChIKey: OLLBRKSEJCGPHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(oxolan-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-bromo-5-(oxolan-2-yl)-1H-1,2,4-triazole
• Synonyms: 3-Bromo-5-(tetrahydrofuran-2-yl)-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD17430473
• PubChem SID: 162063854
• PubChem CID: 51052069

CALCULATED PROPERTIES

• Acid pKa: 7.2691555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.209063
• LogD (pH = 7.4): 0.8589681
• Log P: 1.2162102
• Molar Refractivity: 45.1974 cm^3
• Polarizability: 16.748192 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false