5-ethyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]thiophene-2-carboxamide

• ChemBase ID: 570383
• Molecular Formular: C12H16N4OS
• Molecular Mass: 264.34664
• Monoisotopic Mass: 264.10448215
• SMILES: c1(C(=O)NC(Cn2ncnc2)C)sc(cc1)CC
• Canonical SMILES: CC(NC(=O)c1ccc(s1)CC)Cn1cncn1
• InChI: InChI=1S/C12H16N4OS/c1-3-10-4-5-11(18-10)12(17)15-9(2)6-16-8-13-7-14-16/h4-5,7-9H,3,6H2,1-2H3,(H,15,17)
• InChIKey: LXCKJVMZKLSTNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-ethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]thiophene-2-carboxamide
• Synonyms: 5-ethyl-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.618945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0102713
• LogD (pH = 7.4): 2.0105064
• Log P: 2.0105093
• Molar Refractivity: 83.0886 cm^3
• Polarizability: 26.524776 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.39
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4