4-benzoyl-2H-1,2,4-triazine-3,5-dione

C10H7N3O3 — CID 12850111

IUPAC4-benzoyl-2H-1,2,4-triazine-3,5-dione
SMILESO=C(c1ccccc1)n1c(=O)cn[nH]c1=O
InChIInChI=1S/C10H7N3O3/c14-8-6-11-12-10(16)13(8)9(15)7-4-2-1-3-5-7/h1-6H,(H,12,16)
InChIKeyLNKCNEFCVSHAMA-UHFFFAOYSA-N
MW217.18 g/mol
LogP-0.38
Rot. Bonds1

About 4-benzoyl-2H-1,2,4-triazine-3,5-dione

4-benzoyl-2H-1,2,4-triazine-3,5-dione (PubChem CID 12850111) has the molecular formula C10H7N3O3 and a molecular weight of 217.18 g/mol. Its IUPAC name is 4-benzoyl-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-benzoyl-2H-1,2,4-triazine-3,5-dione
PubChem CID12850111
Molecular FormulaC10H7N3O3
Molecular Weight217.18 g/mol
Exact Mass217.05
IUPAC Name4-benzoyl-2H-1,2,4-triazine-3,5-dione
SMILESO=C(c1ccccc1)n1c(=O)cn[nH]c1=O
InChIInChI=1S/C10H7N3O3/c14-8-6-11-12-10(16)13(8)9(15)7-4-2-1-3-5-7/h1-6H,(H,12,16)
InChIKeyLNKCNEFCVSHAMA-UHFFFAOYSA-N
XLogP-0.38
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzoyl-6-methyl-1H-pyrimidine-2,4-dione
CID 11506886
3-benzoyl-5-ethenyl-1H-pyrimidine-2,4-dione
CID 142659888
3-benzoyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
CID 71535148
(4-fluoro-1H-pyrazol-5-yl)-phenylmethanone
CID 135008243
phenyl-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone
CID 146138374
1-phenylethanone;bis(yttrium)
CID 58212087
5-amino-3-benzoyl-6-methyl-1H-benzimidazol-2-one
CID 110867224
phenyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]methanone
CID 33497333
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
(3-benzoyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl benzoate
CID 11428053
(2,3-dimethylideneindol-1-yl)-phenylmethanone
CID 24978319
1-benzoyl-5-ethenylpyrimidine-2,4-dione
CID 154453677

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-benzoyl-2H-1,2,4-triazine-3,5-dione (CID 12850111) is 4-benzoyl-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-benzoyl-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-benzoyl-2H-1,2,4-triazine-3,5-dione is O=C(c1ccccc1)n1c(=O)cn[nH]c1=O.
What is the InChIKey of 4-benzoyl-2H-1,2,4-triazine-3,5-dione?
The InChIKey is LNKCNEFCVSHAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O3/c14-8-6-11-12-10(16)13(8)9(15)7-4-2-1-3-5-7/h1-6H,(H,12,16).
What are the key properties of 4-benzoyl-2H-1,2,4-triazine-3,5-dione?
4-benzoyl-2H-1,2,4-triazine-3,5-dione has a molecular weight of 217.18 g/mol, XLogP of -0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 12850111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).