5-[1-(ethylsulfanyl)ethyl]-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 687494
• Molecular Formular: C14H19N3S
• Molecular Mass: 261.38576
• Monoisotopic Mass: 261.12996862
• SMILES: c1(n(ncn1)CCc1ccccc1)C(SCC)C
• Canonical SMILES: CCSC(c1ncnn1CCc1ccccc1)C
• InChI: InChI=1S/C14H19N3S/c1-3-18-12(2)14-15-11-16-17(14)10-9-13-7-5-4-6-8-13/h4-8,11-12H,3,9-10H2,1-2H3
• InChIKey: UDZLCHGMRHGLAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(ethylsulfanyl)ethyl]-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[1-(ethylsulfanyl)ethyl]-1-(2-phenylethyl)-1,2,4-triazole
• Synonyms: 5-[1-(ethylthio)ethyl]-1-(2-phenylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2861042
• LogD (pH = 7.4): 3.2861536
• Log P: 3.286154
• Molar Refractivity: 89.7157 cm^3
• Polarizability: 29.806805 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.11
• LOG S: -3.76
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 6