2-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 76645
• Molecular Formular: C11H9N5O2
• Molecular Mass: 243.22146
• Monoisotopic Mass: 243.07562455
• SMILES: n1c(nc([nH]1)N)CN1C(=O)c2c(cccc2)C1=O
• Canonical SMILES: O=C1N(Cc2n[nH]c(n2)N)C(=O)c2c1cccc2
• InChI: InChI=1S/C11H9N5O2/c12-11-13-8(14-15-11)5-16-9(17)6-3-1-2-4-7(6)10(16)18/h1-4H,5H2,(H3,12,13,14,15)
• InChIKey: XUZOXROUZQICEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]isoindole-1,3-dione
• Synonyms: 2-[(5-Amino-1H-1,2,4-triazol-3-yl)methyl]-1H-isoindole-1,3(2H)-dione; N-[(5-Amino-1H-1,2,4-triazol-3-yl)methyl]phthalimide

Database IDs

• MDL Number: MFCD03250772
• PubChem SID: 162041549
• PubChem CID: 977538

CALCULATED PROPERTIES

• Acid pKa: 8.363642
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.50905406
• LogD (pH = 7.4): 0.4809257
• Log P: 0.5246206
• Molar Refractivity: 65.37 cm^3
• Polarizability: 22.7295 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant