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

• ChemBase ID: 474294
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: n1c([nH]nc1C)SCC(=O)NCC(Cc1ccccc1)O
• Canonical SMILES: OC(Cc1ccccc1)CNC(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C14H18N4O2S/c1-10-16-14(18-17-10)21-9-13(20)15-8-12(19)7-11-5-3-2-4-6-11/h2-6,12,19H,7-9H2,1H3,(H,15,20)(H,16,17,18)
• InChIKey: GDFBUWCSZPMHSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-3-phenylpropyl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-(2-hydroxy-3-phenylpropyl)-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• Synonyms: N-(2-hydroxy-3-phenylpropyl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.308745
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4868766
• LogD (pH = 7.4): 1.4385207
• Log P: 1.4875445
• Molar Refractivity: 84.0573 cm^3
• Polarizability: 31.738298 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.25
• LOG S: -2.5
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 7