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

• ChemBase ID: 473397
• Molecular Formular: C9H11N5OS
• Molecular Mass: 237.28154
• Monoisotopic Mass: 237.068431
• SMILES: c1(nc(sc1)C)C(=O)NC(c1ncn[nH]1)C
• Canonical SMILES: CC(c1ncn[nH]1)NC(=O)c1csc(n1)C
• InChI: InChI=1S/C9H11N5OS/c1-5(8-10-4-11-14-8)12-9(15)7-3-16-6(2)13-7/h3-5H,1-2H3,(H,12,15)(H,10,11,14)
• InChIKey: KUDPLHSVKMIBIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.223376
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19847585
• LogD (pH = 7.4): 0.1401618
• Log P: 0.19933817
• Molar Refractivity: 60.6052 cm^3
• Polarizability: 22.04201 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.67
• LOG S: -1.5
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3