4-(1H-imidazol-2-yl)-1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole

• ChemBase ID: 472996
• Molecular Formular: C9H10N8S
• Molecular Mass: 262.2943
• Monoisotopic Mass: 262.07491336
• SMILES: c1(nnn(c1)CCSc1[nH]nnc1)c1ncc[nH]1
• Canonical SMILES: c1cnc([nH]1)c1nnn(c1)CCSc1cnn[nH]1
• InChI: InChI=1S/C9H10N8S/c1-2-11-9(10-1)7-6-17(16-13-7)3-4-18-8-5-12-15-14-8/h1-2,5-6H,3-4H2,(H,10,11)(H,12,14,15)
• InChIKey: QMVXUOABAKMXDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-2-yl)-1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(1H-imidazol-2-yl)-1-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-1,2,3-triazole
• Synonyms: 4-(1H-imidazol-2-yl)-1-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.562584
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40086937
• LogD (pH = 7.4): 0.27344817
• Log P: 0.49523234
• Molar Refractivity: 89.3516 cm^3
• Polarizability: 25.600168 Å^3
• Polar Surface Area: 100.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.23
• LOG S: -2.23
• Polar Surface Area: 100.96 Å^2
• Rotatable Bonds: 5