3-(2H-1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase ID: 357007
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: n1c(n[nH]c1CC(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(Cc1[nH]nc(n1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C13H15N3O2/c1-8(2)5-12-14-13(16-15-12)9-3-4-10-11(6-9)18-7-17-10/h3-4,6,8H,5,7H2,1-2H3,(H,14,15,16)
• InChIKey: JYMOTRMQXJCGCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-isobutyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.509002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.265016
• LogD (pH = 7.4): 3.2648208
• Log P: 3.2651505
• Molar Refractivity: 78.3147 cm^3
• Polarizability: 26.27661 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -3.15
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 3