5-(5-oxo-1H-1,2,4-triazol-4-yl)benzene-1,3-dicarboxylic acid

C10H7N3O5 — CID 107410267

IUPAC5-(5-oxo-1H-1,2,4-triazol-4-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-n2cn[nH]c2=O)c1
InChIInChI=1S/C10H7N3O5/c14-8(15)5-1-6(9(16)17)3-7(2-5)13-4-11-12-10(13)18/h1-4H,(H,12,18)(H,14,15)(H,16,17)
InChIKeyDXFIFCOTXXGZTH-UHFFFAOYSA-N
MW249.18 g/mol
LogP-0.04
Rot. Bonds3

About 5-(5-oxo-1H-1,2,4-triazol-4-yl)benzene-1,3-dicarboxylic acid

5-(5-oxo-1H-1,2,4-triazol-4-yl)benzene-1,3-dicarboxylic acid (PubChem CID 107410267) has the molecular formula C10H7N3O5 and a molecular weight of 249.18 g/mol. Its IUPAC name is 5-(5-oxo-1H-1,2,4-triazol-4-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(5-oxo-1H-1,2,4-triazol-4-yl)benzene-1,3-dicarboxylic acid
PubChem CID107410267
Molecular FormulaC10H7N3O5
Molecular Weight249.18 g/mol
Exact Mass249.04
IUPAC Name5-(5-oxo-1H-1,2,4-triazol-4-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-n2cn[nH]c2=O)c1
InChIInChI=1S/C10H7N3O5/c14-8(15)5-1-6(9(16)17)3-7(2-5)13-4-11-12-10(13)18/h1-4H,(H,12,18)(H,14,15)(H,16,17)
InChIKeyDXFIFCOTXXGZTH-UHFFFAOYSA-N
XLogP-0.04
TPSA125.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-oxo-1H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid
CID 107410338
4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 107410736
3-(5-oxo-1H-1,2,4-triazol-4-yl)naphthalene-2-carboxylic acid
CID 107410226
3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
CID 107410273
4-(4-bromo-3-chlorophenyl)-1H-1,2,4-triazol-5-one
CID 107612864
5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid
CID 122230788
2-hydroxy-6-(5-oxo-1H-1,2,4-triazol-4-yl)-3H-isoindol-1-one
CID 166935910
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
4-[4-(1-amino-2-methylpropan-2-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 107410187

Frequently Asked Questions

What is the IUPAC name of 5-(5-oxo-1H-1,2,4-triazol-4-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(5-oxo-1H-1,2,4-triazol-4-yl)benzene-1,3-dicarboxylic acid (CID 107410267) is 5-(5-oxo-1H-1,2,4-triazol-4-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(5-oxo-1H-1,2,4-triazol-4-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(5-oxo-1H-1,2,4-triazol-4-yl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-n2cn[nH]c2=O)c1.
What is the InChIKey of 5-(5-oxo-1H-1,2,4-triazol-4-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is DXFIFCOTXXGZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O5/c14-8(15)5-1-6(9(16)17)3-7(2-5)13-4-11-12-10(13)18/h1-4H,(H,12,18)(H,14,15)(H,16,17).
What are the key properties of 5-(5-oxo-1H-1,2,4-triazol-4-yl)benzene-1,3-dicarboxylic acid?
5-(5-oxo-1H-1,2,4-triazol-4-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 249.18 g/mol, XLogP of -0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-oxo-1H-1,2,4-triazol-4-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 107410267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).