1-(2,3-dihydro-1H-inden-2-yl)-5-[2-(ethylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 566918
• Molecular Formular: C15H19N3S
• Molecular Mass: 273.39646
• Monoisotopic Mass: 273.12996862
• SMILES: n1(c(ncn1)CCSCC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCSCCc1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C15H19N3S/c1-2-19-8-7-15-16-11-17-18(15)14-9-12-5-3-4-6-13(12)10-14/h3-6,11,14H,2,7-10H2,1H3
• InChIKey: MLEPROOYXJSAKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-5-[2-(ethylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-5-[2-(ethylsulfanyl)ethyl]-1,2,4-triazole
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-5-[2-(ethylthio)ethyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.1
• LOG S: -3.84
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.2609992
• LogD (pH = 7.4): 3.2616065
• Log P: 3.261614
• Molar Refractivity: 92.8026 cm^3
• Polarizability: 30.754557 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2