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

• ChemBase ID: 266365
• Molecular Formular: C8H7BrN4
• Molecular Mass: 239.07198
• Monoisotopic Mass: 237.98540824
• SMILES: n1(c2c(cc(cc2)Br)N)ncnc1
• Canonical SMILES: Brc1ccc(c(c1)N)n1cncn1
• InChI: InChI=1S/C8H7BrN4/c9-6-1-2-8(7(10)3-6)13-5-11-4-12-13/h1-5H,10H2
• InChIKey: QEQQSWQTOIUXMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09946703
• PubChem SID: 164322275
• PubChem CID: 24707187

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.31089
• LogD (pH = 7.4): 1.3123527
• Log P: 1.3123714
• Molar Refractivity: 55.917 cm^3
• Polarizability: 20.47457 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.265

Product Information

• Purity: 95%