1,3-dioxo-2-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 60035
• Molecular Formular: C18H12N4O4
• Molecular Mass: 348.31228
• Monoisotopic Mass: 348.08585488
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)c1ccc(Cn2ncnc2)cc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)Cn1ncnc1
• InChI: InChI=1S/C18H12N4O4/c23-16-14-6-3-12(18(25)26)7-15(14)17(24)22(16)13-4-1-11(2-5-13)8-21-10-19-9-20-21/h1-7,9-10H,8H2,(H,25,26)
• InChIKey: BBPPSPHYBYRHJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxo-2-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 1,3-dioxo-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]isoindole-5-carboxylic acid
• Synonyms: 1,3-Dioxo-2-[4-(1H-1,2,4-triazol-1-ylmethyl)-phenyl]isoindoline-5-carboxylic acid

Database IDs

• MDL Number: MFCD13969052
• PubChem SID: 162025776
• PubChem CID: 37966891

CALCULATED PROPERTIES

• Acid pKa: 3.51465
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3013752
• LogD (pH = 7.4): -1.6793857
• Log P: 1.5136882
• Molar Refractivity: 103.9354 cm^3
• Polarizability: 33.77249 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false