3-cyclopentyl-5-(1,4-dioxan-2-yl)-1-(3-fluorophenyl)-1H-1,2,4-triazole

• ChemBase ID: 555908
• Molecular Formular: C17H20FN3O2
• Molecular Mass: 317.3580032
• Monoisotopic Mass: 317.15395512
• SMILES: c1(nc(nn1c1cc(F)ccc1)C1CCCC1)C1OCCOC1
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1C1COCCO1)C1CCCC1
• InChI: InChI=1S/C17H20FN3O2/c18-13-6-3-7-14(10-13)21-17(15-11-22-8-9-23-15)19-16(20-21)12-4-1-2-5-12/h3,6-7,10,12,15H,1-2,4-5,8-9,11H2
• InChIKey: BUFFZNDGBDZJQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentyl-5-(1,4-dioxan-2-yl)-1-(3-fluorophenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopentyl-5-(1,4-dioxan-2-yl)-1-(3-fluorophenyl)-1,2,4-triazole
• Synonyms: 3-cyclopentyl-5-(1,4-dioxan-2-yl)-1-(3-fluorophenyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3999276
• LogD (pH = 7.4): 3.399932
• Log P: 3.399932
• Molar Refractivity: 84.7497 cm^3
• Polarizability: 32.621616 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.1
• LOG S: -4.16
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 3