1-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 548564
• Molecular Formular: C15H23N7OS
• Molecular Mass: 349.45442
• Monoisotopic Mass: 349.16847939
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CSC)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C(=O)CSC
• InChI: InChI=1S/C15H23N7OS/c1-3-22-13(8-21-11-16-10-17-21)18-19-15(22)12-4-6-20(7-5-12)14(23)9-24-2/h10-12H,3-9H2,1-2H3
• InChIKey: QNXOBLLBMRLYPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• Synonyms: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(methylthio)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.53641814
• LogD (pH = 7.4): -0.53605694
• Log P: -0.53605235
• Molar Refractivity: 107.8098 cm^3
• Polarizability: 35.479065 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.12
• LOG S: -2.96
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 6