4-ethyl-1-[2-(ethylsulfanyl)ethyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 739758
• Molecular Formular: C14H26N4OS
• Molecular Mass: 298.44744
• Monoisotopic Mass: 298.18273247
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CCSCC)CC
• Canonical SMILES: CCSCCn1nc(n(c1=O)CC)CC1CCNCC1
• InChI: InChI=1S/C14H26N4OS/c1-3-17-13(11-12-5-7-15-8-6-12)16-18(14(17)19)9-10-20-4-2/h12,15H,3-11H2,1-2H3
• InChIKey: IECLOCFWQNMIDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1-[2-(ethylsulfanyl)ethyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-2-[2-(ethylsulfanyl)ethyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-2-[2-(ethylthio)ethyl]-5-(piperidin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.649683
• LogD (pH = 7.4): -1.1926906
• Log P: 1.5818802
• Molar Refractivity: 84.638 cm^3
• Polarizability: 32.721 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -3.04
• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 7