1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1H-1,2,4-triazole

• ChemBase ID: 798676
• Molecular Formular: C13H11Cl2F4N3O
• Molecular Mass: 372.1455528
• Monoisotopic Mass: 371.02153023
• SMILES: O(C(C(F)F)(F)F)CC(Cn1ncnc1)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
• InChI: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2
• InChIKey: LQDARGUHUSPFNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1H-1,2,4-triazole
• IUPAC Traditional name: tetraconazole
• Synonyms: 2-(2,4-dichlorophenyl)-3-(1h-1,2,4-triazol-1-yl)propyl 1,1,2,2-tetrafluoroethyl ether

Database IDs

• CAS Number: 112281-77-3

CALCULATED PROPERTIES

• Acid pKa: 18.882849
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8630197
• LogD (pH = 7.4): 3.8632588
• Log P: 3.8632617
• Molar Refractivity: 89.2909 cm^3
• Polarizability: 28.8025 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%