2-[5-(1-benzothiophen-3-yl)-1-(2-hydroxybutyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 859003
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: c1(c2csc3c2cccc3)n(nc(n1)CC(=O)N)CC(O)CC
• Canonical SMILES: CCC(Cn1nc(nc1c1csc2c1cccc2)CC(=O)N)O
• InChI: InChI=1S/C16H18N4O2S/c1-2-10(21)8-20-16(18-15(19-20)7-14(17)22)12-9-23-13-6-4-3-5-11(12)13/h3-6,9-10,21H,2,7-8H2,1H3,(H2,17,22)
• InChIKey: SZBAUCMMGWMSAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1-benzothiophen-3-yl)-1-(2-hydroxybutyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[5-(1-benzothiophen-3-yl)-1-(2-hydroxybutyl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[5-(1-benzothien-3-yl)-1-(2-hydroxybutyl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.698903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3480914
• LogD (pH = 7.4): 2.3481038
• Log P: 2.3481038
• Molar Refractivity: 110.603 cm^3
• Polarizability: 35.495037 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: 2.93
• LOG S: -4.11
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 6