3-(2-phenylethyl)-4-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 659574
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: n1(c(=O)[nH]nc1CCc1ccccc1)C(C)C
• Canonical SMILES: CC(n1c(CCc2ccccc2)n[nH]c1=O)C
• InChI: InChI=1S/C13H17N3O/c1-10(2)16-12(14-15-13(16)17)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,17)
• InChIKey: LQAJENRXFZWVEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-4-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-isopropyl-5-(2-phenylethyl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-isopropyl-5-(2-phenylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.247834
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.716102
• LogD (pH = 7.4): 2.7155395
• Log P: 2.716109
• Molar Refractivity: 66.5526 cm^3
• Polarizability: 25.48332 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.84
• LOG S: -3.31
• Polar Surface Area: 50.68 Å^2
• Rotatable Bonds: 4