N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase ID: 367541
• Molecular Formular: C10H18N4O2S2
• Molecular Mass: 290.40552
• Monoisotopic Mass: 290.08711784
• SMILES: n1c([nH]nc1C)SCC(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)CSc1[nH]nc(n1)C)CO
• InChI: InChI=1S/C10H18N4O2S2/c1-7-11-10(14-13-7)18-6-9(16)12-8(5-15)3-4-17-2/h8,15H,3-6H2,1-2H3,(H,12,16)(H,11,13,14)/t8-/m0/s1
• InChIKey: MZACNFJVGAACCF-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• Synonyms: N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.308744
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.45147926
• LogD (pH = 7.4): 0.40312323
• Log P: 0.45214713
• Molar Refractivity: 76.527 cm^3
• Polarizability: 28.933475 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.53
• LOG S: -1.77
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 8