1-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-[1-(1H-pyrrol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 731035
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: c1(n(nc(n1)C)c1cc2c(OCO2)cc1)C(n1cccc1)C
• Canonical SMILES: Cc1nn(c(n1)C(n1cccc1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H16N4O2/c1-11(19-7-3-4-8-19)16-17-12(2)18-20(16)13-5-6-14-15(9-13)22-10-21-14/h3-9,11H,10H2,1-2H3
• InChIKey: BXQMXXQMUJRKNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-[1-(1H-pyrrol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-[1-(pyrrol-1-yl)ethyl]-1,2,4-triazole
• Synonyms: 1-(1,3-benzodioxol-5-yl)-3-methyl-5-[1-(1H-pyrrol-1-yl)ethyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1999626
• LogD (pH = 7.4): 3.2000406
• Log P: 3.2000415
• Molar Refractivity: 82.0741 cm^3
• Polarizability: 31.649696 Å^3
• Polar Surface Area: 54.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.73
• LOG S: -3.69
• Polar Surface Area: 54.1 Å^2
• Rotatable Bonds: 3