1-{[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole

• ChemBase ID: 798683
• Molecular Formular: C11H9F2N3O
• Molecular Mass: 237.2054664
• Monoisotopic Mass: 237.07136836
• SMILES: n1(ncnc1)C[C@@]1(OC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)[C@@]1(CO1)Cn1cncn1
• InChI: InChI=1S/C11H9F2N3O/c12-8-1-2-9(10(13)3-8)11(5-17-11)4-16-7-14-6-15-16/h1-3,6-7H,4-5H2/t11-/m0/s1
• InChIKey: UIXQTZYZQHYHRL-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-{[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl}-1,2,4-triazole
• Synonyms: 1-(((2s)-2-(2,4-difluorophenyl)oxiranyl)methyl)-1h-1,2,4-triazole

Database IDs

• CAS Number: 141113-42-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4892683
• LogD (pH = 7.4): 1.4894956
• Log P: 1.4894985
• Molar Refractivity: 67.8152 cm^3
• Polarizability: 20.76121 Å^3
• Polar Surface Area: 43.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%