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

• ChemBase ID: 331432
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: n1(c(=O)[nH]nc1COC(C)C)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(COC(C)C)n[nH]c1=O)C
• InChI: InChI=1S/C14H19N3O3/c1-9(2)20-8-13-15-16-14(18)17(13)11-7-10(3)5-6-12(11)19-4/h5-7,9H,8H2,1-4H3,(H,16,18)
• InChIKey: BCMVGDDPXGVFOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.7889385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2765813
• LogD (pH = 7.4): 2.260736
• Log P: 2.2767878
• Molar Refractivity: 74.9651 cm^3
• Polarizability: 28.705929 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: 2.56
• LOG S: -3.41
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 5