3-(ethoxymethyl)-1-methyl-5-(5-methylthiophen-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 759375
• Molecular Formular: C11H15N3OS
• Molecular Mass: 237.3213
• Monoisotopic Mass: 237.09358312
• SMILES: c1(nc(nn1C)COCC)c1sc(cc1)C
• Canonical SMILES: CCOCc1nn(c(n1)c1ccc(s1)C)C
• InChI: InChI=1S/C11H15N3OS/c1-4-15-7-10-12-11(14(3)13-10)9-6-5-8(2)16-9/h5-6H,4,7H2,1-3H3
• InChIKey: KGBCKEJSXNKZEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethoxymethyl)-1-methyl-5-(5-methylthiophen-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(ethoxymethyl)-1-methyl-5-(5-methylthiophen-2-yl)-1,2,4-triazole
• Synonyms: 3-(ethoxymethyl)-1-methyl-5-(5-methyl-2-thienyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6697452
• LogD (pH = 7.4): 2.6697476
• Log P: 2.6697476
• Molar Refractivity: 87.0097 cm^3
• Polarizability: 24.936426 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.27
• LOG S: -2.87
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4