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

• ChemBase ID: 318772
• Molecular Formular: C12H22N4S
• Molecular Mass: 254.39488
• Monoisotopic Mass: 254.15651772
• SMILES: n1nc(cn1CCN1CCCC1)CC(SC)C
• Canonical SMILES: CSC(Cc1nnn(c1)CCN1CCCC1)C
• InChI: InChI=1S/C12H22N4S/c1-11(17-2)9-12-10-16(14-13-12)8-7-15-5-3-4-6-15/h10-11H,3-9H2,1-2H3
• InChIKey: XOSFZUKIEDNQCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1732533
• LogD (pH = 7.4): 0.48251218
• Log P: 1.9469825
• Molar Refractivity: 85.0192 cm^3
• Polarizability: 28.374586 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.64
• LOG S: -1.45
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6