2-[1-(2-hydroxyethyl)-5-(5-methyl-4-phenylthiophen-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 829997
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c1(c2nc(nn2CCO)CC(=O)N)c(c(sc1)C)c1ccccc1
• Canonical SMILES: OCCn1nc(nc1c1csc(c1c1ccccc1)C)CC(=O)N
• InChI: InChI=1S/C17H18N4O2S/c1-11-16(12-5-3-2-4-6-12)13(10-24-11)17-19-15(9-14(18)23)20-21(17)7-8-22/h2-6,10,22H,7-9H2,1H3,(H2,18,23)
• InChIKey: HKORBNNNTYNKSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-hydroxyethyl)-5-(5-methyl-4-phenylthiophen-3-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(2-hydroxyethyl)-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-(2-hydroxyethyl)-5-(5-methyl-4-phenyl-3-thienyl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.288007
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6529458
• LogD (pH = 7.4): 2.6529582
• Log P: 2.6529584
• Molar Refractivity: 115.6184 cm^3
• Polarizability: 37.001167 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -2.97
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 6