2-[5-(5-phenoxyfuran-2-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 565122
• Molecular Formular: C14H13N3O3
• Molecular Mass: 271.27132
• Monoisotopic Mass: 271.09569129
• SMILES: c1(c2oc(cc2)Oc2ccccc2)n(ncn1)CCO
• Canonical SMILES: OCCn1ncnc1c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C14H13N3O3/c18-9-8-17-14(15-10-16-17)12-6-7-13(20-12)19-11-4-2-1-3-5-11/h1-7,10,18H,8-9H2
• InChIKey: XGFMVUMQGGZAEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(5-phenoxyfuran-2-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(5-phenoxyfuran-2-yl)-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-[5-(5-phenoxy-2-furyl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.378393
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6990746
• LogD (pH = 7.4): 1.6990793
• Log P: 1.6990793
• Molar Refractivity: 93.4144 cm^3
• Polarizability: 27.969662 Å^3
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -3.13
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 5