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

• ChemBase ID: 740631
• Molecular Formular: C14H12N4O3
• Molecular Mass: 284.27008
• Monoisotopic Mass: 284.09094026
• SMILES: c1(c2ncoc2C)n(ncn1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ocnc1c1ncnn1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H12N4O3/c1-9-13(16-7-19-9)14-15-6-17-18(14)5-10-2-3-11-12(4-10)21-8-20-11/h2-4,6-7H,5,8H2,1H3
• InChIKey: IBQRPQDILDZGGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.614366
• Log P: 1.614366
• Molar Refractivity: 95.1037 cm^3
• Polarizability: 28.149914 Å^3
• Polar Surface Area: 75.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6143613

供应商提供(Chembridge)

• Log P: 1.58
• LOG S: -2.62
• Polar Surface Area: 75.2 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 0