5-(3,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 466696
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1c([nH]nc1C)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1n[nH]c(n1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C11H13N3/c1-7-4-5-10(6-8(7)2)11-12-9(3)13-14-11/h4-6H,1-3H3,(H,12,13,14)
• InChIKey: ZFHZYGHHDVZBAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(3,4-dimethylphenyl)-5-methyl-2H-1,2,4-triazole
• Synonyms: 5-(3,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.005884
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2002704
• LogD (pH = 7.4): 3.1901958
• Log P: 3.2005258
• Molar Refractivity: 68.7279 cm^3
• Polarizability: 21.821875 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.03
• LOG S: -3.16
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1