2-{5-[3-(1H-imidazol-2-yl)phenyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase ID: 585885
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: c1(n(ncn1)CCO)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: OCCn1ncnc1c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C13H13N5O/c19-7-6-18-13(16-9-17-18)11-3-1-2-10(8-11)12-14-4-5-15-12/h1-5,8-9,19H,6-7H2,(H,14,15)
• InChIKey: BVEKJJWIGJSADU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[3-(1H-imidazol-2-yl)phenyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[3-(1H-imidazol-2-yl)phenyl]-1,2,4-triazol-1-yl}ethanol
• Synonyms: 2-{5-[3-(1H-imidazol-2-yl)phenyl]-1H-1,2,4-triazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.633243
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28803468
• LogD (pH = 7.4): 0.9266694
• Log P: 0.9555547
• Molar Refractivity: 103.5858 cm^3
• Polarizability: 27.820168 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.89
• LOG S: -1.82
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4