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

C16H11N3O3 — CID 12846623

IUPAC2-(4-benzoylphenyl)-1,2,4-triazine-3,5-dione
SMILESO=C(c1ccccc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H11N3O3/c20-14-10-17-19(16(22)18-14)13-8-6-12(7-9-13)15(21)11-4-2-1-3-5-11/h1-10H,(H,18,20,22)
InChIKeyKXRCWAXGSZBUMP-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.15
Rot. Bonds3

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

2-(4-benzoylphenyl)-1,2,4-triazine-3,5-dione (PubChem CID 12846623) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2-(4-benzoylphenyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(4-benzoylphenyl)-1,2,4-triazine-3,5-dione
PubChem CID12846623
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name2-(4-benzoylphenyl)-1,2,4-triazine-3,5-dione
SMILESO=C(c1ccccc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H11N3O3/c20-14-10-17-19(16(22)18-14)13-8-6-12(7-9-13)15(21)11-4-2-1-3-5-11/h1-10H,(H,18,20,22)
InChIKeyKXRCWAXGSZBUMP-UHFFFAOYSA-N
XLogP1.15
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylphenyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(4-benzoylphenyl)-1,2,4-triazine-3,5-dione (CID 12846623) is 2-(4-benzoylphenyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(4-benzoylphenyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(4-benzoylphenyl)-1,2,4-triazine-3,5-dione is O=C(c1ccccc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1.
What is the InChIKey of 2-(4-benzoylphenyl)-1,2,4-triazine-3,5-dione?
The InChIKey is KXRCWAXGSZBUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3/c20-14-10-17-19(16(22)18-14)13-8-6-12(7-9-13)15(21)11-4-2-1-3-5-11/h1-10H,(H,18,20,22).
What are the key properties of 2-(4-benzoylphenyl)-1,2,4-triazine-3,5-dione?
2-(4-benzoylphenyl)-1,2,4-triazine-3,5-dione has a molecular weight of 293.28 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylphenyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 12846623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).