2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]acetamide

• ChemBase ID: 438703
• Molecular Formular: C15H24N4O2S
• Molecular Mass: 324.44166
• Monoisotopic Mass: 324.16199703
• SMILES: n1c([nH]nc1CC)SCC(=O)NC(C(O)(CC=C)CC=C)C
• Canonical SMILES: CCc1nc([nH]n1)SCC(=O)NC(C(CC=C)(CC=C)O)C
• InChI: InChI=1S/C15H24N4O2S/c1-5-8-15(21,9-6-2)11(4)16-13(20)10-22-14-17-12(7-3)18-19-14/h5-6,11,21H,1-2,7-10H2,3-4H3,(H,16,20)(H,17,18,19)
• InChIKey: MEODKMXFMBNTCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]acetamide
• IUPAC Traditional name: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]acetamide
• Synonyms: N-(2-allyl-2-hydroxy-1-methylpent-4-en-1-yl)-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246375
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3615527
• LogD (pH = 7.4): 2.306223
• Log P: 2.3623195
• Molar Refractivity: 91.4604 cm^3
• Polarizability: 34.543762 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.07
• LOG S: -3.33
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 10