5-[1-(3-chlorophenoxy)ethyl]-3-cyclopropyl-1-propyl-1H-1,2,4-triazole

• ChemBase ID: 517735
• Molecular Formular: C16H20ClN3O
• Molecular Mass: 305.8025
• Monoisotopic Mass: 305.12948996
• SMILES: n1c(n(nc1C1CC1)CCC)C(Oc1cc(Cl)ccc1)C
• Canonical SMILES: CCCn1nc(nc1C(Oc1cccc(c1)Cl)C)C1CC1
• InChI: InChI=1S/C16H20ClN3O/c1-3-9-20-16(18-15(19-20)12-7-8-12)11(2)21-14-6-4-5-13(17)10-14/h4-6,10-12H,3,7-9H2,1-2H3
• InChIKey: ZTUWKHDKRKJSPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(3-chlorophenoxy)ethyl]-3-cyclopropyl-1-propyl-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[1-(3-chlorophenoxy)ethyl]-3-cyclopropyl-1-propyl-1,2,4-triazole
• Synonyms: 5-[1-(3-chlorophenoxy)ethyl]-3-cyclopropyl-1-propyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.528161
• LogD (pH = 7.4): 4.528173
• Log P: 4.528173
• Molar Refractivity: 95.1332 cm^3
• Polarizability: 32.239536 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.47
• LOG S: -4.39
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6