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

C14H8N4O3 — CID 975179

IUPAC2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C14H8N4O3/c19-12-8-4-1-2-5-9(8)13(20)18(12)14-15-11(16-17-14)10-6-3-7-21-10/h1-7H,(H,15,16,17)
InChIKeyPUHJHFNOZPQXNY-UHFFFAOYSA-N
MW280.24 g/mol
LogP1.87
Rot. Bonds2

About 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione

2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione (PubChem CID 975179) has the molecular formula C14H8N4O3 and a molecular weight of 280.24 g/mol. Its IUPAC name is 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione
PubChem CID975179
Molecular FormulaC14H8N4O3
Molecular Weight280.24 g/mol
Exact Mass280.06
IUPAC Name2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C14H8N4O3/c19-12-8-4-1-2-5-9(8)13(20)18(12)14-15-11(16-17-14)10-6-3-7-21-10/h1-7H,(H,15,16,17)
InChIKeyPUHJHFNOZPQXNY-UHFFFAOYSA-N
XLogP1.87
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione (CID 975179) is 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1n[nH]c(-c2ccco2)n1.
What is the InChIKey of 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione?
The InChIKey is PUHJHFNOZPQXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O3/c19-12-8-4-1-2-5-9(8)13(20)18(12)14-15-11(16-17-14)10-6-3-7-21-10/h1-7H,(H,15,16,17).
What are the key properties of 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione?
2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione has a molecular weight of 280.24 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 975179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).