3-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)ethyl]benzoic acid

C11H11N3O4 — CID 107409486

IUPAC3-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCn2c(=O)[nH][nH]c2=O)c1
InChIInChI=1S/C11H11N3O4/c15-9(16)8-3-1-2-7(6-8)4-5-14-10(17)12-13-11(14)18/h1-3,6H,4-5H2,(H,12,17)(H,13,18)(H,15,16)
InChIKeyOXYYZNSOOOVIFX-UHFFFAOYSA-N
MW249.23 g/mol
LogP-0.19
Rot. Bonds4

About 3-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)ethyl]benzoic acid

3-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)ethyl]benzoic acid (PubChem CID 107409486) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 3-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)ethyl]benzoic acid
PubChem CID107409486
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name3-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCn2c(=O)[nH][nH]c2=O)c1
InChIInChI=1S/C11H11N3O4/c15-9(16)8-3-1-2-7(6-8)4-5-14-10(17)12-13-11(14)18/h1-3,6H,4-5H2,(H,12,17)(H,13,18)(H,15,16)
InChIKeyOXYYZNSOOOVIFX-UHFFFAOYSA-N
XLogP-0.19
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid
CID 107409441
3-[2-(4-methyl-2,6-dioxopiperidin-1-yl)ethyl]benzoic acid
CID 63794241
3-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]benzoic acid
CID 79875096
3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid
CID 18682979
3-(2-methylsulfanylethyl)benzoic acid
CID 115020753
3-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 62880330
3-(2-nitroethyl)benzoic acid
CID 55250732
2-[2-(3-carboxyphenyl)ethyl]benzoic acid
CID 22404884
3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
CID 107410273
3-ethylbenzoic acid;propane
CID 177324794
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
CID 64693242
3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 90796127

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)ethyl]benzoic acid?
The IUPAC name of 3-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)ethyl]benzoic acid (CID 107409486) is 3-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)ethyl]benzoic acid.
What is the SMILES notation for 3-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)ethyl]benzoic acid?
The canonical SMILES for 3-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)ethyl]benzoic acid is O=C(O)c1cccc(CCn2c(=O)[nH][nH]c2=O)c1.
What is the InChIKey of 3-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)ethyl]benzoic acid?
The InChIKey is OXYYZNSOOOVIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c15-9(16)8-3-1-2-7(6-8)4-5-14-10(17)12-13-11(14)18/h1-3,6H,4-5H2,(H,12,17)(H,13,18)(H,15,16).
What are the key properties of 3-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)ethyl]benzoic acid?
3-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)ethyl]benzoic acid has a molecular weight of 249.23 g/mol, XLogP of -0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)ethyl]benzoic acid is sourced from PubChem (CID 107409486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).