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

C10H9N3O4 — CID 107409441

IUPAC3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2c(=O)[nH][nH]c2=O)c1
InChIInChI=1S/C10H9N3O4/c14-8(15)7-3-1-2-6(4-7)5-13-9(16)11-12-10(13)17/h1-4H,5H2,(H,11,16)(H,12,17)(H,14,15)
InChIKeyUWWMTSPEXAQIIL-UHFFFAOYSA-N
MW235.20 g/mol
LogP-0.39
Rot. Bonds3

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

3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid (PubChem CID 107409441) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is 3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid
PubChem CID107409441
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2c(=O)[nH][nH]c2=O)c1
InChIInChI=1S/C10H9N3O4/c14-8(15)7-3-1-2-6(4-7)5-13-9(16)11-12-10(13)17/h1-4H,5H2,(H,11,16)(H,12,17)(H,14,15)
InChIKeyUWWMTSPEXAQIIL-UHFFFAOYSA-N
XLogP-0.39
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)ethyl]benzoic acid
CID 107409486
3-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 62880330
3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
CID 107410273
3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 90796127
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
CID 64693242
3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid
CID 28824086
3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 80579232
3-[(3-fluorophenyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82769095
3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
CID 146562863
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid?
The IUPAC name of 3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid (CID 107409441) is 3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid is O=C(O)c1cccc(Cn2c(=O)[nH][nH]c2=O)c1.
What is the InChIKey of 3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid?
The InChIKey is UWWMTSPEXAQIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c14-8(15)7-3-1-2-6(4-7)5-13-9(16)11-12-10(13)17/h1-4H,5H2,(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)methyl]benzoic acid?
3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid has a molecular weight of 235.20 g/mol, XLogP of -0.39, 3 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)methyl]benzoic acid is sourced from PubChem (CID 107409441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).