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

C11H9N3O3 — CID 12846617

IUPAC2-(4-acetylphenyl)-1,2,4-triazine-3,5-dione
SMILESCC(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1
InChIInChI=1S/C11H9N3O3/c1-7(15)8-2-4-9(5-3-8)14-11(17)13-10(16)6-12-14/h2-6H,1H3,(H,13,16,17)
InChIKeyPTJBGRVKWAWYMN-UHFFFAOYSA-N
MW231.21 g/mol
LogP0.12
Rot. Bonds2

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

2-(4-acetylphenyl)-1,2,4-triazine-3,5-dione (PubChem CID 12846617) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(4-acetylphenyl)-1,2,4-triazine-3,5-dione
PubChem CID12846617
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name2-(4-acetylphenyl)-1,2,4-triazine-3,5-dione
SMILESCC(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1
InChIInChI=1S/C11H9N3O3/c1-7(15)8-2-4-9(5-3-8)14-11(17)13-10(16)6-12-14/h2-6H,1H3,(H,13,16,17)
InChIKeyPTJBGRVKWAWYMN-UHFFFAOYSA-N
XLogP0.12
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(4-acetylphenyl)-1,2,4-triazine-3,5-dione (CID 12846617) is 2-(4-acetylphenyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(4-acetylphenyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(4-acetylphenyl)-1,2,4-triazine-3,5-dione is CC(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1.
What is the InChIKey of 2-(4-acetylphenyl)-1,2,4-triazine-3,5-dione?
The InChIKey is PTJBGRVKWAWYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-7(15)8-2-4-9(5-3-8)14-11(17)13-10(16)6-12-14/h2-6H,1H3,(H,13,16,17).
What are the key properties of 2-(4-acetylphenyl)-1,2,4-triazine-3,5-dione?
2-(4-acetylphenyl)-1,2,4-triazine-3,5-dione has a molecular weight of 231.21 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 12846617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).