5-bromo-1-ethyl-1H-1,2,4-triazole

• ChemBase ID: 71985
• Molecular Formular: C4H6BrN3
• Molecular Mass: 176.01454
• Monoisotopic Mass: 174.97450921
• SMILES: n1(c(ncn1)Br)CC
• Canonical SMILES: CCn1ncnc1Br
• InChI: InChI=1S/C4H6BrN3/c1-2-8-4(5)6-3-7-8/h3H,2H2,1H3
• InChIKey: JHTVMKGZVICRCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-ethyl-1H-1,2,4-triazole
• IUPAC Traditional name: 5-bromo-1-ethyl-1,2,4-triazole
• Synonyms: 5-Bromo-1-ethyl-1H-1,2,4-triazole

Database IDs

• CAS Number: 64907-55-7
• MDL Number: MFCD16987772
• PubChem SID: 162037253
• PubChem CID: 590265

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1354598
• LogD (pH = 7.4): 1.1354613
• Log P: 1.1354613
• Molar Refractivity: 46.5089 cm^3
• Polarizability: 12.986503 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT