1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione

C7H4N4O2 — CID 114388232

IUPAC1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1nccnn1
InChIInChI=1S/C7H4N4O2/c12-5-1-2-6(13)11(5)7-8-3-4-9-10-7/h1-4H
InChIKeyHEJIJDUHSOQZEB-UHFFFAOYSA-N
MW176.14 g/mol
LogP-0.70
Rot. Bonds1

About 1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione

1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione (PubChem CID 114388232) has the molecular formula C7H4N4O2 and a molecular weight of 176.14 g/mol. Its IUPAC name is 1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione
PubChem CID114388232
Molecular FormulaC7H4N4O2
Molecular Weight176.14 g/mol
Exact Mass176.03
IUPAC Name1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1nccnn1
InChIInChI=1S/C7H4N4O2/c12-5-1-2-6(13)11(5)7-8-3-4-9-10-7/h1-4H
InChIKeyHEJIJDUHSOQZEB-UHFFFAOYSA-N
XLogP-0.70
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.14
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
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 1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione (CID 114388232) is 1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione is O=C1C=CC(=O)N1c1nccnn1.
What is the InChIKey of 1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione?
The InChIKey is HEJIJDUHSOQZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4O2/c12-5-1-2-6(13)11(5)7-8-3-4-9-10-7/h1-4H.
What are the key properties of 1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione?
1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione has a molecular weight of 176.14 g/mol, XLogP of -0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 114388232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).