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

C8H6N4O2 — CID 114388233

IUPAC3-methyl-1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione
SMILESCC1=CC(=O)N(c2nccnn2)C1=O
InChIInChI=1S/C8H6N4O2/c1-5-4-6(13)12(7(5)14)8-9-2-3-10-11-8/h2-4H,1H3
InChIKeyQEZMHZXIMDLUPG-UHFFFAOYSA-N
MW190.16 g/mol
LogP-0.31
Rot. Bonds1

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

3-methyl-1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione (PubChem CID 114388233) has the molecular formula C8H6N4O2 and a molecular weight of 190.16 g/mol. Its IUPAC name is 3-methyl-1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione
PubChem CID114388233
Molecular FormulaC8H6N4O2
Molecular Weight190.16 g/mol
Exact Mass190.05
IUPAC Name3-methyl-1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione
SMILESCC1=CC(=O)N(c2nccnn2)C1=O
InChIInChI=1S/C8H6N4O2/c1-5-4-6(13)12(7(5)14)8-9-2-3-10-11-8/h2-4H,1H3
InChIKeyQEZMHZXIMDLUPG-UHFFFAOYSA-N
XLogP-0.31
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2,4-Triazine-maleimide
CID 171378031
1-[3-(2,5-Dioxopyrrol-1-yl)-1,2,4-triazin-5-yl]pyrrole-2,5-dione
CID 140132521
1-methyl-2-oxo-N-(1,2,4-triazin-3-yl)pyridine-4-carboxamide
CID 103696085
1-(1,2,4-Triazin-3-yl)pyrrole-2,5-dione
CID 114388232

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione (CID 114388233) is 3-methyl-1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione is CC1=CC(=O)N(c2nccnn2)C1=O.
What is the InChIKey of 3-methyl-1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione?
The InChIKey is QEZMHZXIMDLUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O2/c1-5-4-6(13)12(7(5)14)8-9-2-3-10-11-8/h2-4H,1H3.
What are the key properties of 3-methyl-1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione?
3-methyl-1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione has a molecular weight of 190.16 g/mol, XLogP of -0.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,2,4-triazin-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 114388233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).