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

• ChemBase ID: 71714
• Molecular Formular: C8H12BrN3O2
• Molecular Mass: 262.10378
• Monoisotopic Mass: 261.01128864
• SMILES: n1(c(nc(n1)Br)OC)C1OCCCC1
• Canonical SMILES: COc1nc(nn1C1CCCCO1)Br
• InChI: InChI=1S/C8H12BrN3O2/c1-13-8-10-7(9)11-12(8)6-4-2-3-5-14-6/h6H,2-5H2,1H3
• InChIKey: CSIHQJSSRUNKKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methoxy-1-(oxan-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-bromo-5-methoxy-1-(oxan-2-yl)-1,2,4-triazole
• Synonyms: 3-Bromo-5-methoxy-1-(tetrahydro-2H-pyran-2-yl)-1H-1,2,4-triazole

Database IDs

• PubChem SID: 162104010
• PubChem CID: 56763758

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2003353
• LogD (pH = 7.4): 2.2003353
• Log P: 2.2003353
• Molar Refractivity: 66.203 cm^3
• Polarizability: 21.110981 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT