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

• ChemBase ID: 309391
• Molecular Formular: C5H9BrN4
• Molecular Mass: 205.05576
• Monoisotopic Mass: 204.00105831
• SMILES: c1(nc(nn1C)Br)N(C)C
• Canonical SMILES: CN(c1nc(nn1C)Br)C
• InChI: InChI=1S/C5H9BrN4/c1-9(2)5-7-4(6)8-10(5)3/h1-3H3
• InChIKey: QPGCLRNPGBADMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1243250-19-2
• MDL Number: MFCD17078880

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5654775
• LogD (pH = 7.4): 1.5654832
• Log P: 1.5654832
• Molar Refractivity: 56.1349 cm^3
• Polarizability: 15.95547 Å^3
• Polar Surface Area: 33.95 Å^2