4-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-imidazole-2-carboxamide

• ChemBase ID: 724828
• Molecular Formular: C9H12N6OS
• Molecular Mass: 252.29618
• Monoisotopic Mass: 252.07933003
• SMILES: c1(nc(c[nH]1)C)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C9H12N6OS/c1-6-4-11-7(14-6)8(16)10-2-3-17-9-12-5-13-15-9/h4-5H,2-3H2,1H3,(H,10,16)(H,11,14)(H,12,13,15)
• InChIKey: JQLXKJHJOVJCGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4074783
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.09695074
• LogD (pH = 7.4): -0.3768833
• Log P: -0.089825846
• Molar Refractivity: 66.4425 cm^3
• Polarizability: 24.120165 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: 0.21
• LOG S: -2.53
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 5