3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 272420
• Molecular Formular: C8H6BrFN4
• Molecular Mass: 257.0624432
• Monoisotopic Mass: 255.97598643
• SMILES: n1c(n[nH]c1N)c1c(cc(cc1)Br)F
• Canonical SMILES: Brc1ccc(c(c1)F)c1n[nH]c(n1)N
• InChI: InChI=1S/C8H6BrFN4/c9-4-1-2-5(6(10)3-4)7-12-8(11)14-13-7/h1-3H,(H3,11,12,13,14)
• InChIKey: JRDOCQNZZSKQAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09933212
• PubChem SID: 164328330
• PubChem CID: 24694705

CALCULATED PROPERTIES

• Acid pKa: 11.161616
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8114045
• LogD (pH = 7.4): 2.8185644
• Log P: 2.8187306
• Molar Refractivity: 66.3435 cm^3
• Polarizability: 20.31434 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.631

Product Information

• Purity: 95%