(2S)-2-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}propanamide

• ChemBase ID: 336702
• Molecular Formular: C8H13N5O2S
• Molecular Mass: 243.28612
• Monoisotopic Mass: 243.07899568
• SMILES: n1c([nH]nc1C)SCC(=O)N[C@H](C(=O)N)C
• Canonical SMILES: C[C@@H](C(=O)N)NC(=O)CSc1nc(n[nH]1)C
• InChI: InChI=1S/C8H13N5O2S/c1-4(7(9)15)10-6(14)3-16-8-11-5(2)12-13-8/h4H,3H2,1-2H3,(H2,9,15)(H,10,14)(H,11,12,13)/t4-/m0/s1
• InChIKey: XUISDSJPERYIDG-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}propanamide
• IUPAC Traditional name: (2S)-2-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamido}propanamide
• Synonyms: (2S)-2-({[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}amino)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.30864
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.62526697
• LogD (pH = 7.4): -0.6736341
• Log P: -0.6245989
• Molar Refractivity: 61.1279 cm^3
• Polarizability: 22.842384 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.82
• LOG S: -1.58
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 5