2-{4-[1-(2-hydroxybutyl)-1H-1,2,4-triazol-5-yl]phenoxy}acetamide

• ChemBase ID: 859738
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: n1(c(ncn1)c1ccc(OCC(=O)N)cc1)CC(O)CC
• Canonical SMILES: CCC(Cn1ncnc1c1ccc(cc1)OCC(=O)N)O
• InChI: InChI=1S/C14H18N4O3/c1-2-11(19)7-18-14(16-9-17-18)10-3-5-12(6-4-10)21-8-13(15)20/h3-6,9,11,19H,2,7-8H2,1H3,(H2,15,20)
• InChIKey: RRVKMTSPHQFUAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(2-hydroxybutyl)-1H-1,2,4-triazol-5-yl]phenoxy}acetamide
• IUPAC Traditional name: 2-{4-[2-(2-hydroxybutyl)-1,2,4-triazol-3-yl]phenoxy}acetamide
• Synonyms: 2-{4-[1-(2-hydroxybutyl)-1H-1,2,4-triazol-5-yl]phenoxy}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.534713
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5016246
• LogD (pH = 7.4): 0.5017201
• Log P: 0.5017213
• Molar Refractivity: 98.8422 cm^3
• Polarizability: 30.0153 Å^3
• Polar Surface Area: 103.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.62
• LOG S: -1.85
• Polar Surface Area: 103.26 Å^2
• Rotatable Bonds: 7