1-{2-[3-(2-chlorophenoxy)azetidine-1-carbonyl]phenyl}-1H-1,2,4-triazole

• ChemBase ID: 572643
• Molecular Formular: C18H15ClN4O2
• Molecular Mass: 354.7903
• Monoisotopic Mass: 354.08835342
• SMILES: N1(C(=O)c2c(n3ncnc3)cccc2)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1n1ncnc1)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C18H15ClN4O2/c19-15-6-2-4-8-17(15)25-13-9-22(10-13)18(24)14-5-1-3-7-16(14)23-12-20-11-21-23/h1-8,11-13H,9-10H2
• InChIKey: LCXJLXCHUSESLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(2-chlorophenoxy)azetidine-1-carbonyl]phenyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-{2-[3-(2-chlorophenoxy)azetidine-1-carbonyl]phenyl}-1,2,4-triazole
• Synonyms: 1-(2-{[3-(2-chlorophenoxy)-1-azetidinyl]carbonyl}phenyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.806777
• LogD (pH = 7.4): 2.8068724
• Log P: 2.8068736
• Molar Refractivity: 95.5238 cm^3
• Polarizability: 36.326385 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.37
• LOG S: -2.96
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4