N-[(1S)-1-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-3-(methylsulfanyl)propyl]acetamide

• ChemBase ID: 531994
• Molecular Formular: C12H22N4OS
• Molecular Mass: 270.39428
• Monoisotopic Mass: 270.15143234
• SMILES: n1c([nH]nc1CC(C)C)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](c1[nH]nc(n1)CC(C)C)NC(=O)C
• InChI: InChI=1S/C12H22N4OS/c1-8(2)7-11-14-12(16-15-11)10(5-6-18-4)13-9(3)17/h8,10H,5-7H2,1-4H3,(H,13,17)(H,14,15,16)/t10-/m0/s1
• InChIKey: KOFGDTSMXRRLFV-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-1-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-3-(methylsulfanyl)propyl]acetamide
• IUPAC Traditional name: N-[(1S)-1-[5-(2-methylpropyl)-2H-1,2,4-triazol-3-yl]-3-(methylsulfanyl)propyl]acetamide
• Synonyms: N-[(1S)-1-(3-isobutyl-1H-1,2,4-triazol-5-yl)-3-(methylthio)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.993382
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8406271
• LogD (pH = 7.4): 1.7464644
• Log P: 1.8420209
• Molar Refractivity: 76.1472 cm^3
• Polarizability: 28.868923 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.32
• LOG S: -2.3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7