ethyl 1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-imidazole-2-carboxylate

• ChemBase ID: 768283
• Molecular Formular: C10H13N5O2S
• Molecular Mass: 267.30752
• Monoisotopic Mass: 267.07899568
• SMILES: c1(n(ccn1)CCSc1[nH]nnc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1CCSc1cnn[nH]1
• InChI: InChI=1S/C10H13N5O2S/c1-2-17-10(16)9-11-3-4-15(9)5-6-18-8-7-12-14-13-8/h3-4,7H,2,5-6H2,1H3,(H,12,13,14)
• InChIKey: UZOIFTMHRQPBHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.57886845
• Log P: 0.7991334
• Molar Refractivity: 68.5094 cm^3
• Polarizability: 25.69836 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 7.562141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7935703

供应商提供(Chembridge)

• Log P: 1.14
• LOG S: -2.12
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1