2-(5-acetyl-2-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

C12H8FN3O5 — CID 171984932

IUPAC2-(5-acetyl-2-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESCC(=O)c1ccc(F)c(-n2nc(C(=O)O)c(=O)[nH]c2=O)c1
InChIInChI=1S/C12H8FN3O5/c1-5(17)6-2-3-7(13)8(4-6)16-12(21)14-10(18)9(15-16)11(19)20/h2-4H,1H3,(H,19,20)(H,14,18,21)
InChIKeyKEGDSQHWQJPMPT-UHFFFAOYSA-N
MW293.21 g/mol
LogP-0.04
Rot. Bonds3

About 2-(5-acetyl-2-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

2-(5-acetyl-2-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (PubChem CID 171984932) has the molecular formula C12H8FN3O5 and a molecular weight of 293.21 g/mol. Its IUPAC name is 2-(5-acetyl-2-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

Compound Name2-(5-acetyl-2-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
PubChem CID171984932
Molecular FormulaC12H8FN3O5
Molecular Weight293.21 g/mol
Exact Mass293.04
IUPAC Name2-(5-acetyl-2-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESCC(=O)c1ccc(F)c(-n2nc(C(=O)O)c(=O)[nH]c2=O)c1
InChIInChI=1S/C12H8FN3O5/c1-5(17)6-2-3-7(13)8(4-6)16-12(21)14-10(18)9(15-16)11(19)20/h2-4H,1H3,(H,19,20)(H,14,18,21)
InChIKeyKEGDSQHWQJPMPT-UHFFFAOYSA-N
XLogP-0.04
TPSA122.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-2-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The IUPAC name of 2-(5-acetyl-2-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (CID 171984932) is 2-(5-acetyl-2-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.
What is the SMILES notation for 2-(5-acetyl-2-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The canonical SMILES for 2-(5-acetyl-2-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is CC(=O)c1ccc(F)c(-n2nc(C(=O)O)c(=O)[nH]c2=O)c1.
What is the InChIKey of 2-(5-acetyl-2-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The InChIKey is KEGDSQHWQJPMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O5/c1-5(17)6-2-3-7(13)8(4-6)16-12(21)14-10(18)9(15-16)11(19)20/h2-4H,1H3,(H,19,20)(H,14,18,21).
What are the key properties of 2-(5-acetyl-2-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
2-(5-acetyl-2-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid has a molecular weight of 293.21 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-2-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 171984932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).