5-(2-ethoxyethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 520417
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: n1c([nH]nc1CCc1ccccc1)CCOCC
• Canonical SMILES: CCOCCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C14H19N3O/c1-2-18-11-10-14-15-13(16-17-14)9-8-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,15,16,17)
• InChIKey: MXSAHBYOMDLCRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-ethoxyethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-ethoxyethyl)-5-(2-phenylethyl)-2H-1,2,4-triazole
• Synonyms: 5-(2-ethoxyethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3731785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8944244
• LogD (pH = 7.4): 2.8944688
• Log P: 2.8949237
• Molar Refractivity: 73.2089 cm^3
• Polarizability: 27.351297 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -2.7
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7