2-bromo-N-(1H-1,2,4-triazol-3-yl)acetamide

• ChemBase ID: 238360
• Molecular Formular: C4H5BrN4O
• Molecular Mass: 205.0127
• Monoisotopic Mass: 203.9646728
• SMILES: c1(nc[nH]n1)NC(=O)CBr
• Canonical SMILES: BrCC(=O)Nc1n[nH]cn1
• InChI: InChI=1S/C4H5BrN4O/c5-1-3(10)8-4-6-2-7-9-4/h2H,1H2,(H2,6,7,8,9,10)
• InChIKey: DZTAJKWYFFKHJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00177974
• PubChem SID: 164294270
• PubChem CID: 63665208

CALCULATED PROPERTIES

• Acid pKa: 8.903812
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.23007764
• LogD (pH = 7.4): 0.21711802
• Log P: 0.23024563
• Molar Refractivity: 41.4652 cm^3
• Polarizability: 14.276531 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.414

Product Information

• Purity: 95%