5-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide

• ChemBase ID: 601681
• Molecular Formular: C11H14N4OS
• Molecular Mass: 250.32006
• Monoisotopic Mass: 250.08883209
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1sc(cc1)C)C
• Canonical SMILES: Cc1[nH]nc(n1)C(NC(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C11H14N4OS/c1-6-4-5-9(17-6)11(16)12-7(2)10-13-8(3)14-15-10/h4-5,7H,1-3H3,(H,12,16)(H,13,14,15)
• InChIKey: HURASXHMUKTHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
• Synonyms: 5-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.0270605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1636384
• LogD (pH = 7.4): 2.154206
• Log P: 2.1640522
• Molar Refractivity: 67.8987 cm^3
• Polarizability: 24.618286 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.95
• LOG S: -1.84
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3