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

• ChemBase ID: 644835
• Molecular Formular: C12H12N6
• Molecular Mass: 240.26388
• Monoisotopic Mass: 240.11234441
• SMILES: c1(nnc([nH]1)CC)c1cc(n2cnnc2)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C12H12N6/c1-2-11-15-12(17-16-11)9-4-3-5-10(6-9)18-7-13-14-8-18/h3-8H,2H2,1H3,(H,15,16,17)
• InChIKey: ZKFRFWRQCMDRCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.407067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5441526
• LogD (pH = 7.4): 0.5450158
• Log P: 0.5454078
• Molar Refractivity: 91.5628 cm^3
• Polarizability: 26.338364 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.36
• LOG S: -1.26
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3