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

• ChemBase ID: 666313
• Molecular Formular: C17H16N4O3
• Molecular Mass: 324.33394
• Monoisotopic Mass: 324.12224039
• SMILES: n1(c(=O)[nH]nc1CCNc1ccccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccc2c(c1)OCO2)CCNc1ccccc1
• InChI: InChI=1S/C17H16N4O3/c22-17-20-19-16(8-9-18-12-4-2-1-3-5-12)21(17)13-6-7-14-15(10-13)24-11-23-14/h1-7,10,18H,8-9,11H2,(H,20,22)
• InChIKey: NSDLPOJUIHBPST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.325737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.243814
• LogD (pH = 7.4): 2.3234487
• Log P: 2.3293753
• Molar Refractivity: 87.9989 cm^3
• Polarizability: 33.243443 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 2.46
• LOG S: -3.66