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

• ChemBase ID: 483319
• Molecular Formular: C17H17ClN4O
• Molecular Mass: 328.79608
• Monoisotopic Mass: 328.10908886
• SMILES: n1(c(=O)[nH]nc1CCNc1ccccc1)c1cc(ccc1C)Cl
• Canonical SMILES: Clc1ccc(c(c1)n1c(CCNc2ccccc2)n[nH]c1=O)C
• InChI: InChI=1S/C17H17ClN4O/c1-12-7-8-13(18)11-15(12)22-16(20-21-17(22)23)9-10-19-14-5-3-2-4-6-14/h2-8,11,19H,9-10H2,1H3,(H,21,23)
• InChIKey: CPRPAXRCOXAOSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.325155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7380466
• LogD (pH = 7.4): 3.8176749
• Log P: 3.823608
• Molar Refractivity: 92.078 cm^3
• Polarizability: 34.38945 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.11
• LOG S: -5.1
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 5