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

• ChemBase ID: 565462
• Molecular Formular: C8H10N6OS
• Molecular Mass: 238.2696
• Monoisotopic Mass: 238.06367997
• SMILES: n1[nH]c(cn1)SCCNC(=O)c1ncc[nH]1
• Canonical SMILES: O=C(c1ncc[nH]1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C8H10N6OS/c15-8(7-9-1-2-10-7)11-3-4-16-6-5-12-14-13-6/h1-2,5H,3-4H2,(H,9,10)(H,11,15)(H,12,13,14)
• InChIKey: GLBHVCBJYAFWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5617466
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5165818
• LogD (pH = 7.4): -0.731521
• Log P: -0.5105112
• Molar Refractivity: 60.8139 cm^3
• Polarizability: 22.36202 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.14
• LOG S: -2.13
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 5