1-(2H-1,3-benzodioxol-5-ylmethyl)-5-(1H-imidazol-1-ylmethyl)-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 501297
• Molecular Formular: C15H15N5O2
• Molecular Mass: 297.3119
• Monoisotopic Mass: 297.12257475
• SMILES: c1(n(nc(n1)C)Cc1cc2c(OCO2)cc1)Cn1cncc1
• Canonical SMILES: Cc1nn(c(n1)Cn1cncc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H15N5O2/c1-11-17-15(8-19-5-4-16-9-19)20(18-11)7-12-2-3-13-14(6-12)22-10-21-13/h2-6,9H,7-8,10H2,1H3
• InChIKey: AIUPIZXNLMFIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-5-(1H-imidazol-1-ylmethyl)-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-5-(imidazol-1-ylmethyl)-3-methyl-1,2,4-triazole
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-5-(1H-imidazol-1-ylmethyl)-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9002212
• LogD (pH = 7.4): 1.4729271
• Log P: 1.54012
• Molar Refractivity: 90.9305 cm^3
• Polarizability: 30.037474 Å^3
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.05
• LOG S: -2.27
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 4