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

• ChemBase ID: 422916
• Molecular Formular: C15H21N3
• Molecular Mass: 243.34734
• Monoisotopic Mass: 243.17354769
• SMILES: n1(c(nc(n1)C)CC(CC)C)Cc1ccccc1
• Canonical SMILES: CCC(Cc1nc(nn1Cc1ccccc1)C)C
• InChI: InChI=1S/C15H21N3/c1-4-12(2)10-15-16-13(3)17-18(15)11-14-8-6-5-7-9-14/h5-9,12H,4,10-11H2,1-3H3
• InChIKey: GIPGKUZJKRJDDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9157941
• LogD (pH = 7.4): 3.916372
• Log P: 3.9163795
• Molar Refractivity: 86.1907 cm^3
• Polarizability: 28.509174 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.36
• LOG S: -3.85
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5