1-[2-(tert-butylsulfanyl)ethyl]-4-(cyclohex-3-en-1-yl)-1H-1,2,3-triazole

• ChemBase ID: 481109
• Molecular Formular: C14H23N3S
• Molecular Mass: 265.41752
• Monoisotopic Mass: 265.16126875
• SMILES: n1nn(cc1C1CC=CCC1)CCSC(C)(C)C
• Canonical SMILES: CC(SCCn1nnc(c1)C1CCC=CC1)(C)C
• InChI: InChI=1S/C14H23N3S/c1-14(2,3)18-10-9-17-11-13(15-16-17)12-7-5-4-6-8-12/h4-5,11-12H,6-10H2,1-3H3
• InChIKey: FYESXHALEJBEOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(tert-butylsulfanyl)ethyl]-4-(cyclohex-3-en-1-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[2-(tert-butylsulfanyl)ethyl]-4-(cyclohex-3-en-1-yl)-1,2,3-triazole
• Synonyms: 1-[2-(tert-butylthio)ethyl]-4-cyclohex-3-en-1-yl-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4381719
• LogD (pH = 7.4): 3.4381757
• Log P: 3.4381757
• Molar Refractivity: 91.3078 cm^3
• Polarizability: 30.293856 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.65
• LOG S: -4.25
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5