(3-bromo-1H-1,2,4-triazol-5-yl)methanol

• ChemBase ID: 309359
• Molecular Formular: C3H4BrN3O
• Molecular Mass: 177.98736
• Monoisotopic Mass: 176.95377376
• SMILES: n1c(n[nH]c1CO)Br
• Canonical SMILES: OCc1nc(n[nH]1)Br
• InChI: InChI=1S/C3H4BrN3O/c4-3-5-2(1-8)6-7-3/h8H,1H2,(H,5,6,7)
• InChIKey: XSSIHNQIKLVVAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-1H-1,2,4-triazol-5-yl)methanol
• IUPAC Traditional name: (5-bromo-2H-1,2,4-triazol-3-yl)methanol
• Synonyms: (3-bromo-1H-1,2,4-triazol-5-yl)methanol

Database IDs

• CAS Number: 23164-67-2
• MDL Number: MFCD14702904

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.050636888
• LogD (pH = 7.4): -0.36058483
• Log P: -0.044670016
• Molar Refractivity: 33.1599 cm^3
• Polarizability: 12.037054 Å^3
• Polar Surface Area: 61.8 Å^2