2-(4-butanoylphenyl)-1,2,4-triazine-3,5-dione

C13H13N3O3 — CID 12846618

IUPAC2-(4-butanoylphenyl)-1,2,4-triazine-3,5-dione
SMILESCCCC(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1
InChIInChI=1S/C13H13N3O3/c1-2-3-11(17)9-4-6-10(7-5-9)16-13(19)15-12(18)8-14-16/h4-8H,2-3H2,1H3,(H,15,18,19)
InChIKeyUCDCRZKJVUTXFG-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.90
Rot. Bonds4

About 2-(4-butanoylphenyl)-1,2,4-triazine-3,5-dione

2-(4-butanoylphenyl)-1,2,4-triazine-3,5-dione (PubChem CID 12846618) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-(4-butanoylphenyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(4-butanoylphenyl)-1,2,4-triazine-3,5-dione
PubChem CID12846618
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name2-(4-butanoylphenyl)-1,2,4-triazine-3,5-dione
SMILESCCCC(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1
InChIInChI=1S/C13H13N3O3/c1-2-3-11(17)9-4-6-10(7-5-9)16-13(19)15-12(18)8-14-16/h4-8H,2-3H2,1H3,(H,15,18,19)
InChIKeyUCDCRZKJVUTXFG-UHFFFAOYSA-N
XLogP0.90
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butanoylphenyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(4-butanoylphenyl)-1,2,4-triazine-3,5-dione (CID 12846618) is 2-(4-butanoylphenyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(4-butanoylphenyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(4-butanoylphenyl)-1,2,4-triazine-3,5-dione is CCCC(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1.
What is the InChIKey of 2-(4-butanoylphenyl)-1,2,4-triazine-3,5-dione?
The InChIKey is UCDCRZKJVUTXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-2-3-11(17)9-4-6-10(7-5-9)16-13(19)15-12(18)8-14-16/h4-8H,2-3H2,1H3,(H,15,18,19).
What are the key properties of 2-(4-butanoylphenyl)-1,2,4-triazine-3,5-dione?
2-(4-butanoylphenyl)-1,2,4-triazine-3,5-dione has a molecular weight of 259.26 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butanoylphenyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 12846618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).