1-[3-phenyl-5-(1H-1,2,3-triazol-5-yl)-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase ID: 581372
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: c1(nc(nn1CC(O)CC)c1ccccc1)c1[nH]nnc1
• Canonical SMILES: CCC(Cn1nc(nc1c1cnn[nH]1)c1ccccc1)O
• InChI: InChI=1S/C14H16N6O/c1-2-11(21)9-20-14(12-8-15-19-17-12)16-13(18-20)10-6-4-3-5-7-10/h3-8,11,21H,2,9H2,1H3,(H,15,17,19)
• InChIKey: NNGXKUVZMUHHRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-phenyl-5-(1H-1,2,3-triazol-5-yl)-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC Traditional name: 1-[3-phenyl-5-(3H-1,2,3-triazol-4-yl)-1,2,4-triazol-1-yl]butan-2-ol
• Synonyms: 1-[3-phenyl-5-(1H-1,2,3-triazol-5-yl)-1H-1,2,4-triazol-1-yl]butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.926574
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9554935
• LogD (pH = 7.4): 1.4066011
• Log P: 1.9710056
• Molar Refractivity: 111.8052 cm^3
• Polarizability: 30.641249 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.28
• LOG S: -3.22
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5