3-{2-[4-(3,5-dimethylphenyl)-1H-1,2,3-triazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 552370
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: c1(nnn(c1)CCc1[nH]c(=O)[nH]n1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)c1nnn(c1)CCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H16N6O/c1-9-5-10(2)7-11(6-9)12-8-20(19-16-12)4-3-13-15-14(21)18-17-13/h5-8H,3-4H2,1-2H3,(H2,15,17,18,21)
• InChIKey: IDOFHBYEFNESMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(3,5-dimethylphenyl)-1H-1,2,3-triazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{2-[4-(3,5-dimethylphenyl)-1,2,3-triazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{2-[4-(3,5-dimethylphenyl)-1H-1,2,3-triazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.550537
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4582736
• LogD (pH = 7.4): 2.4312637
• Log P: 2.4586318
• Molar Refractivity: 89.4709 cm^3
• Polarizability: 30.37024 Å^3
• Polar Surface Area: 84.2 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: 0.84
• LOG S: -1.99
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 4