2-[5-(1H-1,2,3-benzotriazol-5-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 345780
• Molecular Formular: C17H16N6O2
• Molecular Mass: 336.34794
• Monoisotopic Mass: 336.13347378
• SMILES: c1(nc(nn1CCO)COc1ccccc1)c1cc2nn[nH]c2cc1
• Canonical SMILES: OCCn1nc(nc1c1ccc2c(c1)nn[nH]2)COc1ccccc1
• InChI: InChI=1S/C17H16N6O2/c24-9-8-23-17(12-6-7-14-15(10-12)20-22-19-14)18-16(21-23)11-25-13-4-2-1-3-5-13/h1-7,10,24H,8-9,11H2,(H,19,20,22)
• InChIKey: AHSJDAAHMSYJPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1H-1,2,3-benzotriazol-5-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(1H-1,2,3-benzotriazol-5-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-[5-(1H-1,2,3-benzotriazol-5-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.273254
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3181632
• LogD (pH = 7.4): 2.2659461
• Log P: 2.3188848
• Molar Refractivity: 114.116 cm^3
• Polarizability: 36.296368 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.38
• LOG S: -3.69
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 6