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

• ChemBase ID: 309365
• Molecular Formular: C2H2BrN3O
• Molecular Mass: 163.96078
• Monoisotopic Mass: 162.9381237
• SMILES: n1c(n[nH]c1O)Br
• Canonical SMILES: Brc1n[nH]c(n1)O
• InChI: InChI=1S/C2H2BrN3O/c3-1-4-2(7)6-5-1/h(H2,4,5,6,7)
• InChIKey: XHRDIOPKANMTOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502839

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8602465
• LogD (pH = 7.4): -0.29136643
• Log P: 1.030198
• Molar Refractivity: 28.4712 cm^3
• Polarizability: 10.284686 Å^3
• Polar Surface Area: 61.8 Å^2