4-[2-(methylsulfanyl)propyl]-1-[2-(thiophen-2-yl)ethyl]-1H-1,2,3-triazole

• ChemBase ID: 513914
• Molecular Formular: C12H17N3S2
• Molecular Mass: 267.41348
• Monoisotopic Mass: 267.08638956
• SMILES: n1nc(cn1CCc1sccc1)CC(SC)C
• Canonical SMILES: CSC(Cc1nnn(c1)CCc1cccs1)C
• InChI: InChI=1S/C12H17N3S2/c1-10(16-2)8-11-9-15(14-13-11)6-5-12-4-3-7-17-12/h3-4,7,9-10H,5-6,8H2,1-2H3
• InChIKey: LCKFTDOSBXQLOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(methylsulfanyl)propyl]-1-[2-(thiophen-2-yl)ethyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-[2-(methylsulfanyl)propyl]-1-[2-(thiophen-2-yl)ethyl]-1,2,3-triazole
• Synonyms: 4-[2-(methylthio)propyl]-1-[2-(2-thienyl)ethyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.448552
• LogD (pH = 7.4): 3.4485562
• Log P: 3.4485562
• Molar Refractivity: 85.827 cm^3
• Polarizability: 28.381378 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: 2.65
• LOG S: -3.41
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 6