3-(2-phenylethyl)-5-[1-(prop-2-en-1-ylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 446989
• Molecular Formular: C15H19N3S
• Molecular Mass: 273.39646
• Monoisotopic Mass: 273.12996862
• SMILES: n1c([nH]nc1CCc1ccccc1)C(SCC=C)C
• Canonical SMILES: C=CCSC(c1[nH]nc(n1)CCc1ccccc1)C
• InChI: InChI=1S/C15H19N3S/c1-3-11-19-12(2)15-16-14(17-18-15)10-9-13-7-5-4-6-8-13/h3-8,12H,1,9-11H2,2H3,(H,16,17,18)
• InChIKey: YXQOSDIMTYAYRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-5-[1-(prop-2-en-1-ylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-phenylethyl)-5-[1-(prop-2-en-1-ylsulfanyl)ethyl]-1H-1,2,4-triazole
• Synonyms: 5-[1-(allylthio)ethyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.436907
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2757273
• LogD (pH = 7.4): 4.2392235
• Log P: 4.276268
• Molar Refractivity: 83.4935 cm^3
• Polarizability: 31.416193 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.62
• LOG S: -4.29
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7