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

• ChemBase ID: 673790
• Molecular Formular: C12H16N4OS
• Molecular Mass: 264.34664
• Monoisotopic Mass: 264.10448215
• SMILES: c1(nnc([nH]1)C)C(NC(=O)CCc1sccc1)C
• Canonical SMILES: O=C(NC(c1nnc([nH]1)C)C)CCc1cccs1
• InChI: InChI=1S/C12H16N4OS/c1-8(12-14-9(2)15-16-12)13-11(17)6-5-10-4-3-7-18-10/h3-4,7-8H,5-6H2,1-2H3,(H,13,17)(H,14,15,16)
• InChIKey: BRWCDHYAYQLMHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.255298
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.79505485
• LogD (pH = 7.4): 0.7951836
• Log P: 0.79572445
• Molar Refractivity: 71.7746 cm^3
• Polarizability: 26.726437 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.31
• LOG S: -3.37
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5