2-[1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]morpholine

• ChemBase ID: 650145
• Molecular Formular: C15H16FN7O
• Molecular Mass: 329.3322432
• Monoisotopic Mass: 329.14003639
• SMILES: n1(c(nc(n1)Cn1ncnc1)C1OCCNC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1nc(nc1C1CNCCO1)Cn1cncn1
• InChI: InChI=1S/C15H16FN7O/c16-11-3-1-2-4-12(11)23-15(13-7-17-5-6-24-13)20-14(21-23)8-22-10-18-9-19-22/h1-4,9-10,13,17H,5-8H2
• InChIKey: AJRMERKUCHZCEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]morpholine
• IUPAC Traditional name: 2-[2-(2-fluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]morpholine
• Synonyms: 2-[1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3335029
• LogD (pH = 7.4): 0.36094624
• Log P: 0.8273005
• Molar Refractivity: 97.4058 cm^3
• Polarizability: 32.38356 Å^3
• Polar Surface Area: 82.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.14
• LOG S: -1.78
• Polar Surface Area: 82.68 Å^2
• Rotatable Bonds: 4