4-(butan-2-yl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 692797
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: n1(c(n[nH]c1=O)c1cc(OC)ccc1)C(CC)C
• Canonical SMILES: CCC(n1c(=O)[nH]nc1c1cccc(c1)OC)C
• InChI: InChI=1S/C13H17N3O2/c1-4-9(2)16-12(14-15-13(16)17)10-6-5-7-11(8-10)18-3/h5-9H,4H2,1-3H3,(H,15,17)
• InChIKey: JWFSVNSGBPEZSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butan-2-yl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(3-methoxyphenyl)-4-(sec-butyl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-sec-butyl-5-(3-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.118365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6562166
• LogD (pH = 7.4): 2.6554587
• Log P: 2.6562262
• Molar Refractivity: 68.8874 cm^3
• Polarizability: 26.230452 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -3.71
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 4