3-methyl-4-(naphthalen-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 577697
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: n1(c(=O)[nH]nc1C)c1cc2c(cc1)cccc2
• Canonical SMILES: Cc1n[nH]c(=O)n1c1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H11N3O/c1-9-14-15-13(17)16(9)12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H,15,17)
• InChIKey: RBLPHZWXDKYJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(naphthalen-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-methyl-4-(naphthalen-2-yl)-2H-1,2,4-triazol-3-one
• Synonyms: 5-methyl-4-(2-naphthyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.3112245
• LogD (pH = 7.4): 2.3089955
• Log P: 2.3112528
• Molar Refractivity: 64.2901 cm^3
• Polarizability: 25.69324 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.648938
• H Acceptors: 2

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.97
• LOG S: -3.38
• Polar Surface Area: 50.68 Å^2
• Rotatable Bonds: 1
• H Acceptors: 2