2-[2-(4-acetyl-1H-1,2,3-triazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 802110
• Molecular Formular: C14H12N4O3
• Molecular Mass: 284.27008
• Monoisotopic Mass: 284.09094026
• SMILES: c1ccc2C(=O)N(C(=O)c2c1)CCn1nnc(c1)C(=O)C
• Canonical SMILES: CC(=O)c1nnn(c1)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C14H12N4O3/c1-9(19)12-8-17(16-15-12)6-7-18-13(20)10-4-2-3-5-11(10)14(18)21/h2-5,8H,6-7H2,1H3
• InChIKey: LBFMZOMIGMIBHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-acetyl-1H-1,2,3-triazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(4-acetyl-1,2,3-triazol-1-yl)ethyl]isoindole-1,3-dione
• Synonyms: 2-[2-(4-ACETYL-1H-1,2,3-TRIAZOL-1-YL)ETHYL]-1H-ISOINDOLE-1,3(2H)-DIONE

CALCULATED PROPERTIES

• Acid pKa: 14.028459
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7093018
• LogD (pH = 7.4): 0.70930195
• Log P: 0.709302
• Molar Refractivity: 85.5917 cm^3
• Polarizability: 27.178862 Å^3
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%