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

• ChemBase ID: 341920
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: n1(c(n[nH]c1=O)Cc1ccc(cc1)OC)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)Cc1n[nH]c(=O)n1c1ccc(cc1C)OC
• InChI: InChI=1S/C18H19N3O3/c1-12-10-15(24-3)8-9-16(12)21-17(19-20-18(21)22)11-13-4-6-14(23-2)7-5-13/h4-10H,11H2,1-3H3,(H,20,22)
• InChIKey: LWJKMZNWYDULKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.629447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.354165
• LogD (pH = 7.4): 3.3518343
• Log P: 3.3541949
• Molar Refractivity: 90.5294 cm^3
• Polarizability: 34.575336 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.93
• LOG S: -4.93