1-ethyl-3-(3-fluorophenoxymethyl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 501046
• Molecular Formular: C15H17FN6O
• Molecular Mass: 316.3334832
• Monoisotopic Mass: 316.14478741
• SMILES: c1(nc(nn1CC)COc1cc(F)ccc1)C(n1ncnc1)C
• Canonical SMILES: CCn1nc(nc1C(n1cncn1)C)COc1cccc(c1)F
• InChI: InChI=1S/C15H17FN6O/c1-3-21-15(11(2)22-10-17-9-18-22)19-14(20-21)8-23-13-6-4-5-12(16)7-13/h4-7,9-11H,3,8H2,1-2H3
• InChIKey: QLYDSFHBANAWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(3-fluorophenoxymethyl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-ethyl-3-(3-fluorophenoxymethyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
• Synonyms: 1-ethyl-3-[(3-fluorophenoxy)methyl]-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1734037
• LogD (pH = 7.4): 2.1736133
• Log P: 2.173616
• Molar Refractivity: 106.198 cm^3
• Polarizability: 30.828222 Å^3
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.3
• LOG S: -2.62
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 6