1-{[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole

• ChemBase ID: 798681
• Molecular Formular: C17H13ClFN3O
• Molecular Mass: 329.7560232
• Monoisotopic Mass: 329.07311795
• SMILES: n1(ncnc1)C[C@@]1(O[C@H]1c1c(cccc1)Cl)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)[C@@]1(Cn2cncn2)O[C@H]1c1ccccc1Cl
• InChI: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17+/m0/s1
• InChIKey: ZMYFCFLJBGAQRS-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-{[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1,2,4-triazole
• Synonyms: 1-(((2s,3s)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl)methyl)-1,2,4-triazole

Database IDs

• CAS Number: 133855-98-8

CALCULATED PROPERTIES

• Polarizability: 32.40879 Å^3
• Polar Surface Area: 43.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7348514
• LogD (pH = 7.4): 3.7350786
• Log P: 3.7350814
• Molar Refractivity: 96.6864 cm^3

PROPERTIES

Product Information

• Purity: 98%