3-(2,6-difluorophenyl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 279019
• Molecular Formular: C8H6F2N4
• Molecular Mass: 196.1568464
• Monoisotopic Mass: 196.05605265
• SMILES: c1(nc([nH]n1)N)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1c1n[nH]c(n1)N)F
• InChI: InChI=1S/C8H6F2N4/c9-4-2-1-3-5(10)6(4)7-12-8(11)14-13-7/h1-3H,(H3,11,12,13,14)
• InChIKey: FVRLRDMAPXDEDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-difluorophenyl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-(2,6-difluorophenyl)-2H-1,2,4-triazol-3-amine
• Synonyms: 3-(2,6-difluorophenyl)-1H-1,2,4-triazol-5-amine

Database IDs

• MDL Number: MFCD09807161
• PubChem SID: 164334929
• PubChem CID: 20117649

CALCULATED PROPERTIES

• Acid pKa: 10.83499
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1883235
• LogD (pH = 7.4): 2.1937292
• Log P: 2.1939554
• Molar Refractivity: 58.9371 cm^3
• Polarizability: 17.135864 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.911

Product Information

• Purity: 95%