3-cyclobutyl-4-(4-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 666404
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: n1(c(n[nH]c1=O)C1CCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(n[nH]c1=O)C1CCC1
• InChI: InChI=1S/C13H15N3O/c1-9-5-7-11(8-6-9)16-12(10-3-2-4-10)14-15-13(16)17/h5-8,10H,2-4H2,1H3,(H,15,17)
• InChIKey: DRHRCWZHZBUPSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclobutyl-4-(4-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-cyclobutyl-4-(4-methylphenyl)-2H-1,2,4-triazol-3-one
• Synonyms: 5-cyclobutyl-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 50.68 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1
• Log P: 3.3
• LOG S: -3.69

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.632642
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0595329
• LogD (pH = 7.4): 3.057219
• Log P: 3.0595624
• Molar Refractivity: 64.8813 cm^3
• Polarizability: 24.738441 Å^3
• Polar Surface Area: 44.7 Å^2