5-(2H-1,3-benzodioxol-5-yl)-1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 432377
• Molecular Formular: C14H14N6O2
• Molecular Mass: 298.29996
• Monoisotopic Mass: 298.11782372
• SMILES: n1c(n(nc1Cn1ncnc1)CC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCn1nc(nc1c1ccc2c(c1)OCO2)Cn1cncn1
• InChI: InChI=1S/C14H14N6O2/c1-2-20-14(10-3-4-11-12(5-10)22-9-21-11)17-13(18-20)6-19-8-15-7-16-19/h3-5,7-8H,2,6,9H2,1H3
• InChIKey: YUAGPXKZVQIRKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5442157
• LogD (pH = 7.4): 1.5444454
• Log P: 1.5444483
• Molar Refractivity: 111.9534 cm^3
• Polarizability: 29.907772 Å^3
• Polar Surface Area: 79.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.84
• LOG S: -2.09
• Polar Surface Area: 79.88 Å^2
• Rotatable Bonds: 4