2-hydroxy-4-(methylsulfanyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]butanamide

• ChemBase ID: 332451
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: n1c(n[nH]c1CNC(=O)C(CCSC)O)c1ccccc1
• Canonical SMILES: CSCCC(C(=O)NCc1[nH]nc(n1)c1ccccc1)O
• InChI: InChI=1S/C14H18N4O2S/c1-21-8-7-11(19)14(20)15-9-12-16-13(18-17-12)10-5-3-2-4-6-10/h2-6,11,19H,7-9H2,1H3,(H,15,20)(H,16,17,18)
• InChIKey: JEWIGFFOMGAOSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-(methylsulfanyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]butanamide
• IUPAC Traditional name: 2-hydroxy-4-(methylsulfanyl)-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]butanamide
• Synonyms: 2-hydroxy-4-(methylthio)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.051142
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5045786
• LogD (pH = 7.4): 1.4209621
• Log P: 1.5057715
• Molar Refractivity: 94.8596 cm^3
• Polarizability: 32.469143 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: 1.71
• LOG S: -2.9
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 7