4-(5-chloro-2-methoxyphenyl)-3-[(propan-2-yloxy)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 692234
• Molecular Formular: C13H16ClN3O3
• Molecular Mass: 297.73744
• Monoisotopic Mass: 297.08801907
• SMILES: n1(c2cc(ccc2OC)Cl)c(=O)[nH]nc1COC(C)C
• Canonical SMILES: COc1ccc(cc1n1c(COC(C)C)n[nH]c1=O)Cl
• InChI: InChI=1S/C13H16ClN3O3/c1-8(2)20-7-12-15-16-13(18)17(12)10-6-9(14)4-5-11(10)19-3/h4-6,8H,7H2,1-3H3,(H,16,18)
• InChIKey: DAPFMSHRIPMXAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-2-methoxyphenyl)-3-[(propan-2-yloxy)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(5-chloro-2-methoxyphenyl)-5-(isopropoxymethyl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-(5-chloro-2-methoxyphenyl)-5-(isopropoxymethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.788681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3672044
• LogD (pH = 7.4): 2.35135
• Log P: 2.367411
• Molar Refractivity: 74.7287 cm^3
• Polarizability: 28.863914 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -3.86
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 5