3-(3,5-dioxo-1,2,4-triazolidin-4-yl)-4-fluorobenzoic acid

C9H6FN3O4 — CID 107409437

IUPAC3-(3,5-dioxo-1,2,4-triazolidin-4-yl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(-n2c(=O)[nH][nH]c2=O)c1
InChIInChI=1S/C9H6FN3O4/c10-5-2-1-4(7(14)15)3-6(5)13-8(16)11-12-9(13)17/h1-3H,(H,11,16)(H,12,17)(H,14,15)
InChIKeyKOFWPPFPFDTQGG-UHFFFAOYSA-N
MW239.16 g/mol
LogP-0.31
Rot. Bonds2

About 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)-4-fluorobenzoic acid

3-(3,5-dioxo-1,2,4-triazolidin-4-yl)-4-fluorobenzoic acid (PubChem CID 107409437) has the molecular formula C9H6FN3O4 and a molecular weight of 239.16 g/mol. Its IUPAC name is 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(3,5-dioxo-1,2,4-triazolidin-4-yl)-4-fluorobenzoic acid
PubChem CID107409437
Molecular FormulaC9H6FN3O4
Molecular Weight239.16 g/mol
Exact Mass239.03
IUPAC Name3-(3,5-dioxo-1,2,4-triazolidin-4-yl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(-n2c(=O)[nH][nH]c2=O)c1
InChIInChI=1S/C9H6FN3O4/c10-5-2-1-4(7(14)15)3-6(5)13-8(16)11-12-9(13)17/h1-3H,(H,11,16)(H,12,17)(H,14,15)
InChIKeyKOFWPPFPFDTQGG-UHFFFAOYSA-N
XLogP-0.31
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.16
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoic acid
CID 175516602
3-(2,5-dioxopyrrolidin-1-yl)-4-fluorobenzoic acid
CID 60828364
3-(3,5-dioxomorpholin-4-yl)-4-fluorobenzoic acid
CID 61326992
3-(2-fluoro-5-methylphenyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82769492
3-(2,5-dihydropyrrol-1-yl)-4-fluorobenzoic acid
CID 64680605
3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid
CID 60828530
3-(5-azaspiro[2.3]hexan-5-yl)-4-fluorobenzoic acid
CID 79694414
3-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-4-fluorobenzoic acid
CID 62930025
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-fluorobenzoic acid
CID 103979266
4-fluoro-3-(4-phenylpiperazin-1-yl)benzoic acid
CID 82537634
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid
CID 169326984
4-fluoro-3-trimethylsilylbenzoic acid
CID 11736002

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)-4-fluorobenzoic acid?
The IUPAC name of 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)-4-fluorobenzoic acid (CID 107409437) is 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(-n2c(=O)[nH][nH]c2=O)c1.
What is the InChIKey of 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)-4-fluorobenzoic acid?
The InChIKey is KOFWPPFPFDTQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3O4/c10-5-2-1-4(7(14)15)3-6(5)13-8(16)11-12-9(13)17/h1-3H,(H,11,16)(H,12,17)(H,14,15).
What are the key properties of 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)-4-fluorobenzoic acid?
3-(3,5-dioxo-1,2,4-triazolidin-4-yl)-4-fluorobenzoic acid has a molecular weight of 239.16 g/mol, XLogP of -0.31, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)-4-fluorobenzoic acid is sourced from PubChem (CID 107409437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).