3-benzyl-5-{imidazo[2,1-b][1,3]thiazol-6-yl}-1H-1,2,4-triazole

• ChemBase ID: 560568
• Molecular Formular: C14H11N5S
• Molecular Mass: 281.33564
• Monoisotopic Mass: 281.07351638
• SMILES: c1(c2nc(n[nH]2)Cc2ccccc2)nc2n(c1)ccs2
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)c1cn2c(n1)scc2
• InChI: InChI=1S/C14H11N5S/c1-2-4-10(5-3-1)8-12-16-13(18-17-12)11-9-19-6-7-20-14(19)15-11/h1-7,9H,8H2,(H,16,17,18)
• InChIKey: LCEFYTNTRNIHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-{imidazo[2,1-b][1,3]thiazol-6-yl}-1H-1,2,4-triazole
• IUPAC Traditional name: 3-benzyl-5-{imidazo[2,1-b][1,3]thiazol-6-yl}-1H-1,2,4-triazole
• Synonyms: 6-(3-benzyl-1H-1,2,4-triazol-5-yl)imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.046723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2996507
• LogD (pH = 7.4): 3.2158346
• Log P: 3.3014336
• Molar Refractivity: 100.4498 cm^3
• Polarizability: 29.534035 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -3.8
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 3