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

C7H4N4O2 — CID 171378031

IUPAC3-(1,2,4-triazin-3-yl)pyrrole-2,5-dione
SMILESO=C1C=C(c2nccnn2)C(=O)N1
InChIInChI=1S/C7H4N4O2/c12-5-3-4(7(13)10-5)6-8-1-2-9-11-6/h1-3H,(H,10,12,13)
InChIKeyPUWCCZGACCYYNP-UHFFFAOYSA-N
MW176.13 g/mol
LogP-1.09
Rot. Bonds1

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

3-(1,2,4-triazin-3-yl)pyrrole-2,5-dione (PubChem CID 171378031) has the molecular formula C7H4N4O2 and a molecular weight of 176.13 g/mol. Its IUPAC name is 3-(1,2,4-triazin-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,2,4-triazin-3-yl)pyrrole-2,5-dione
PubChem CID171378031
Molecular FormulaC7H4N4O2
Molecular Weight176.13 g/mol
Exact Mass176.03
IUPAC Name3-(1,2,4-triazin-3-yl)pyrrole-2,5-dione
SMILESO=C1C=C(c2nccnn2)C(=O)N1
InChIInChI=1S/C7H4N4O2/c12-5-3-4(7(13)10-5)6-8-1-2-9-11-6/h1-3H,(H,10,12,13)
InChIKeyPUWCCZGACCYYNP-UHFFFAOYSA-N
XLogP-1.09
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.13
LogP ≤ 5-1.09
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 3-(1,2,4-triazin-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,2,4-triazin-3-yl)pyrrole-2,5-dione (CID 171378031) is 3-(1,2,4-triazin-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,2,4-triazin-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,2,4-triazin-3-yl)pyrrole-2,5-dione is O=C1C=C(c2nccnn2)C(=O)N1.
What is the InChIKey of 3-(1,2,4-triazin-3-yl)pyrrole-2,5-dione?
The InChIKey is PUWCCZGACCYYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4O2/c12-5-3-4(7(13)10-5)6-8-1-2-9-11-6/h1-3H,(H,10,12,13).
What are the key properties of 3-(1,2,4-triazin-3-yl)pyrrole-2,5-dione?
3-(1,2,4-triazin-3-yl)pyrrole-2,5-dione has a molecular weight of 176.13 g/mol, XLogP of -1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazin-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 171378031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).