3-bromo-1-ethyl-N,N-dimethyl-1H-1,2,4-triazol-5-amine

• ChemBase ID: 309299
• Molecular Formular: C6H11BrN4
• Molecular Mass: 219.08234
• Monoisotopic Mass: 218.01670837
• SMILES: c1(nc(nn1CC)Br)N(C)C
• Canonical SMILES: CCn1nc(nc1N(C)C)Br
• InChI: InChI=1S/C6H11BrN4/c1-4-11-6(10(2)3)8-5(7)9-11/h4H2,1-3H3
• InChIKey: BBWOLRPWIRBFQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-ethyl-N,N-dimethyl-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-bromo-2-ethyl-N,N-dimethyl-1,2,4-triazol-3-amine
• Synonyms: 3-bromo-1-ethyl-N,N-dimethyl-1H-1,2,4-triazol-5-amine

Database IDs

• CAS Number: 1256643-21-6
• MDL Number: MFCD18381912

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9222858
• LogD (pH = 7.4): 1.9222912
• Log P: 1.9222912
• Molar Refractivity: 60.8835 cm^3
• Polarizability: 17.748814 Å^3
• Polar Surface Area: 33.95 Å^2