4-(4-fluorophenyl)-1H-1,2,3-triazole

• ChemBase ID: 811434
• Molecular Formular: C8H6FN3
• Molecular Mass: 163.1517432
• Monoisotopic Mass: 163.05457543
• SMILES: [nH]1nnc(c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nn[nH]c1
• InChI: InChI=1S/C8H6FN3/c9-7-3-1-6(2-4-7)8-5-10-12-11-8/h1-5H,(H,10,11,12)
• InChIKey: KYQRWVUQWNZHFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(4-fluorophenyl)-1H-1,2,3-triazole
• Synonyms: 4-(4-FLUOROPHENYL)-1H-1,2,3-TRIAZOLE

CALCULATED PROPERTIES

• Acid pKa: 8.907095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0721617
• LogD (pH = 7.4): 2.0591266
• Log P: 2.0723317
• Molar Refractivity: 43.083 cm^3
• Polarizability: 16.86081 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%