2-ethyl-5-{[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,3,4-thiadiazole

• ChemBase ID: 422937
• Molecular Formular: C10H11N7S
• Molecular Mass: 261.30624
• Monoisotopic Mass: 261.07966439
• SMILES: c1(nnn(c1)Cc1nnc(s1)CC)c1ncc[nH]1
• Canonical SMILES: CCc1nnc(s1)Cn1nnc(c1)c1ncc[nH]1
• InChI: InChI=1S/C10H11N7S/c1-2-8-14-15-9(18-8)6-17-5-7(13-16-17)10-11-3-4-12-10/h3-5H,2,6H2,1H3,(H,11,12)
• InChIKey: VFMQESNUWDALLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-{[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,3,4-thiadiazole
• IUPAC Traditional name: 2-ethyl-5-{[4-(1H-imidazol-2-yl)-1,2,3-triazol-1-yl]methyl}-1,3,4-thiadiazole
• Synonyms: 2-ethyl-5-{[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,3,4-thiadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9632015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.61812127
• LogD (pH = 7.4): 0.7072598
• Log P: 0.7086668
• Molar Refractivity: 89.3412 cm^3
• Polarizability: 25.296373 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.24
• LOG S: -2.2
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4