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

• ChemBase ID: 826894
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: n1c([nH]nc1Cc1ccccc1)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](c1[nH]nc(n1)Cc1ccccc1)NC(=O)C
• InChI: InChI=1S/C15H20N4OS/c1-11(20)16-13(8-9-21-2)15-17-14(18-19-15)10-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,16,20)(H,17,18,19)/t13-/m0/s1
• InChIKey: DDQXTRXTEUPNGB-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.900707
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2707996
• LogD (pH = 7.4): 2.257884
• Log P: 2.2709982
• Molar Refractivity: 87.0926 cm^3
• Polarizability: 32.924107 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: 1.43
• LOG S: -2.64
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7