4-(4,6-dioxofuro[3,4-d]triazol-3-yl)benzoic acid

C11H5N3O5 — CID 82369565

IUPAC4-(4,6-dioxofuro[3,4-d]triazol-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2nnc3c2C(=O)OC3=O)cc1
InChIInChI=1S/C11H5N3O5/c15-9(16)5-1-3-6(4-2-5)14-8-7(12-13-14)10(17)19-11(8)18/h1-4H,(H,15,16)
InChIKeyOSWCOZDVIVNVAG-UHFFFAOYSA-N
MW259.18 g/mol
LogP0.28
Rot. Bonds2

About 4-(4,6-dioxofuro[3,4-d]triazol-3-yl)benzoic acid

4-(4,6-dioxofuro[3,4-d]triazol-3-yl)benzoic acid (PubChem CID 82369565) has the molecular formula C11H5N3O5 and a molecular weight of 259.18 g/mol. Its IUPAC name is 4-(4,6-dioxofuro[3,4-d]triazol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(4,6-dioxofuro[3,4-d]triazol-3-yl)benzoic acid
PubChem CID82369565
Molecular FormulaC11H5N3O5
Molecular Weight259.18 g/mol
Exact Mass259.02
IUPAC Name4-(4,6-dioxofuro[3,4-d]triazol-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2nnc3c2C(=O)OC3=O)cc1
InChIInChI=1S/C11H5N3O5/c15-9(16)5-1-3-6(4-2-5)14-8-7(12-13-14)10(17)19-11(8)18/h1-4H,(H,15,16)
InChIKeyOSWCOZDVIVNVAG-UHFFFAOYSA-N
XLogP0.28
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)furo[3,4-d]triazole-4,6-dione
CID 82369496
4-(4,7-dioxo-5,6-dihydrotriazolo[4,5-d]pyridazin-3-yl)benzoic acid
CID 135420612
4-(4-formyl-5-pyridin-4-yltriazol-1-yl)benzoic acid
CID 82199993
4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid
CID 82201518
4-(5-acetyl-4-methyltriazol-1-yl)benzoic acid
CID 175679347
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611
5-(furan-2-yl)-1-(4-methoxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940392
5-(furan-2-yl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201232
4-(5-methylpyrazol-1-yl)benzoic acid
CID 4962781
4-(4-oxoindeno[2,1-d]pyrazol-1-yl)benzoic acid
CID 133083962
1,5-diphenyltriazole-4-carboxylic acid
CID 7009913
1-(4-chlorophenyl)-5-(furan-2-yl)triazole-4-carboxylic acid
CID 17015040

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dioxofuro[3,4-d]triazol-3-yl)benzoic acid?
The IUPAC name of 4-(4,6-dioxofuro[3,4-d]triazol-3-yl)benzoic acid (CID 82369565) is 4-(4,6-dioxofuro[3,4-d]triazol-3-yl)benzoic acid.
What is the SMILES notation for 4-(4,6-dioxofuro[3,4-d]triazol-3-yl)benzoic acid?
The canonical SMILES for 4-(4,6-dioxofuro[3,4-d]triazol-3-yl)benzoic acid is O=C(O)c1ccc(-n2nnc3c2C(=O)OC3=O)cc1.
What is the InChIKey of 4-(4,6-dioxofuro[3,4-d]triazol-3-yl)benzoic acid?
The InChIKey is OSWCOZDVIVNVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N3O5/c15-9(16)5-1-3-6(4-2-5)14-8-7(12-13-14)10(17)19-11(8)18/h1-4H,(H,15,16).
What are the key properties of 4-(4,6-dioxofuro[3,4-d]triazol-3-yl)benzoic acid?
4-(4,6-dioxofuro[3,4-d]triazol-3-yl)benzoic acid has a molecular weight of 259.18 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dioxofuro[3,4-d]triazol-3-yl)benzoic acid is sourced from PubChem (CID 82369565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).