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

• ChemBase ID: 861395
• Molecular Formular: C13H13N5OS3
• Molecular Mass: 351.47022
• Monoisotopic Mass: 351.02822306
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCSc1nc(n[nH]1)C
• Canonical SMILES: Cc1n[nH]c(n1)SCCNC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C13H13N5OS3/c1-8-15-13(18-17-8)21-6-4-14-11(19)9-7-22-12(16-9)10-3-2-5-20-10/h2-3,5,7H,4,6H2,1H3,(H,14,19)(H,15,17,18)
• InChIKey: ZFFULBWERUWGOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.3575735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7039535
• LogD (pH = 7.4): 2.6604722
• Log P: 2.7045534
• Molar Refractivity: 100.8713 cm^3
• Polarizability: 34.02377 Å^3
• Polar Surface Area: 83.56 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: 2.13
• LOG S: -3.57
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6