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

• ChemBase ID: 310289
• Molecular Formular: C3H5Br2N3O
• Molecular Mass: 258.8993
• Monoisotopic Mass: 256.8799358
• SMILES: n1c(n[nH]c1CO)Br.Br
• Canonical SMILES: OCc1nc(n[nH]1)Br.Br
• InChI: InChI=1S/C3H4BrN3O.BrH/c4-3-5-2(1-8)6-7-3;/h8H,1H2,(H,5,6,7);1H
• InChIKey: ZUQCODZAHRTMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

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