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

• ChemBase ID: 294789
• Molecular Formular: C2H3BrN4
• Molecular Mass: 162.97602
• Monoisotopic Mass: 161.95410812
• SMILES: Nc1n[nH]c(Br)n1
• Canonical SMILES: Nc1n[nH]c(n1)Br
• InChI: InChI=1S/C2H3BrN4/c3-1-5-2(4)7-6-1/h(H3,4,5,6,7)
• InChIKey: FSHPUEUAQIHNFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 389122-08-1
• MDL Number: MFCD18807020
• PubChem SID: 180680320
• PubChem CID: 45090800

CALCULATED PROPERTIES

• Acid pKa: 11.079015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.50482094
• LogD (pH = 7.4): 0.5042902
• Log P: 0.50483733
• Molar Refractivity: 31.1907 cm^3
• Polarizability: 10.695864 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%