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

• ChemBase ID: 367599
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: n1(c(n[nH]c1=O)c1cc(OC)ccc1)C(C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(=O)n1C(C)C
• InChI: InChI=1S/C12H15N3O2/c1-8(2)15-11(13-14-12(15)16)9-5-4-6-10(7-9)17-3/h4-8H,1-3H3,(H,14,16)
• InChIKey: DRYSNFUBKVEPHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.118867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1336942
• LogD (pH = 7.4): 2.1329372
• Log P: 2.1337037
• Molar Refractivity: 64.3634 cm^3
• Polarizability: 24.39368 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.64
• LOG S: -3.15
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 3