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

• ChemBase ID: 127271
• Molecular Formular: C34H26Cl2F2N6O2
• Molecular Mass: 659.5120464
• Monoisotopic Mass: 658.1462359
• SMILES: c1ccc(c(c1)[C@@H]1[C@@](O1)(Cn1cncn1)c1ccc(cc1)F)Cl.c1ccc(c(c1)[C@H]1[C@](O1)(Cn1cncn1)c1ccc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1)[C@@]1(Cn2cncn2)O[C@@H]1c1ccccc1Cl.Fc1ccc(cc1)[C@]1(Cn2cncn2)O[C@H]1c1ccccc1Cl
• InChI: InChI=1S/2C17H13ClFN3O/c2*18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h2*1-8,10-11,16H,9H2/t2*16-,17-/m10/s1
• InChIKey: FEVYAAHIKWPJNV-TYDMEHBZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 135319-73-2
• PubChem SID: 162221592
• PubChem CID: 57484772
• Chemspider ID: 24751862
• Wikipedia Title: Epoxiconazole

CALCULATED PROPERTIES

• 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
• Polarizability: 32.40879 Å^3
• Polar Surface Area: 43.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: 8.42 ppm, at 20°C in water
• Melting Point: 134°C
• Density: 1.374 g/cm3