4-(3-methylphenyl)-3-[2-(phenylamino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 406024
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: n1(c(=O)[nH]nc1CCNc1ccccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1c(CCNc2ccccc2)n[nH]c1=O
• InChI: InChI=1S/C17H18N4O/c1-13-6-5-9-15(12-13)21-16(19-20-17(21)22)10-11-18-14-7-3-2-4-8-14/h2-9,12,18H,10-11H2,1H3,(H,20,22)
• InChIKey: OUFNEWLDRVSQDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylphenyl)-3-[2-(phenylamino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(3-methylphenyl)-5-[2-(phenylamino)ethyl]-2H-1,2,4-triazol-3-one
• Synonyms: 5-(2-anilinoethyl)-4-(3-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.325944
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.134002
• LogD (pH = 7.4): 3.2136388
• Log P: 3.2195632
• Molar Refractivity: 87.2732 cm^3
• Polarizability: 32.51961 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.39
• LOG S: -4.24
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 5