3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-amine

• ChemBase ID: 268165
• Molecular Formular: C9H8F2N4O
• Molecular Mass: 226.1828264
• Monoisotopic Mass: 226.06661734
• SMILES: n1c(n[nH]c1N)c1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1c1n[nH]c(n1)N)F
• InChI: InChI=1S/C9H8F2N4O/c10-8(11)16-6-4-2-1-3-5(6)7-13-9(12)15-14-7/h1-4,8H,(H3,12,13,14,15)
• InChIKey: MQHFSPCARWCPHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-[2-(difluoromethoxy)phenyl]-2H-1,2,4-triazol-3-amine
• Synonyms: 3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-amine

Database IDs

• MDL Number: MFCD09816050
• PubChem SID: 164324075
• PubChem CID: 20115292

CALCULATED PROPERTIES

• Acid pKa: 11.250422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5025516
• LogD (pH = 7.4): 2.5099878
• Log P: 2.510144
• Molar Refractivity: 64.9764 cm^3
• Polarizability: 19.75133 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 1.514

Product Information

• Purity: 95%