3-hydroxybenzotriazole-5-carboxylic acid

C7H5N3O3 — CID 2423787

IUPAC3-hydroxybenzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nnn(O)c2c1
InChIInChI=1S/C7H5N3O3/c11-7(12)4-1-2-5-6(3-4)10(13)9-8-5/h1-3,13H,(H,11,12)
InChIKeyCQLAMJKGAKHIOC-UHFFFAOYSA-N
MW179.14 g/mol
LogP0.37
Rot. Bonds1

About 3-hydroxybenzotriazole-5-carboxylic acid

3-hydroxybenzotriazole-5-carboxylic acid (PubChem CID 2423787) has the molecular formula C7H5N3O3 and a molecular weight of 179.14 g/mol. Its IUPAC name is 3-hydroxybenzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-hydroxybenzotriazole-5-carboxylic acid
PubChem CID2423787
Molecular FormulaC7H5N3O3
Molecular Weight179.14 g/mol
Exact Mass179.03
IUPAC Name3-hydroxybenzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nnn(O)c2c1
InChIInChI=1S/C7H5N3O3/c11-7(12)4-1-2-5-6(3-4)10(13)9-8-5/h1-3,13H,(H,11,12)
InChIKeyCQLAMJKGAKHIOC-UHFFFAOYSA-N
XLogP0.37
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxybenzotriazole-5-carboxylic acid?
The IUPAC name of 3-hydroxybenzotriazole-5-carboxylic acid (CID 2423787) is 3-hydroxybenzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-hydroxybenzotriazole-5-carboxylic acid?
The canonical SMILES for 3-hydroxybenzotriazole-5-carboxylic acid is O=C(O)c1ccc2nnn(O)c2c1.
What is the InChIKey of 3-hydroxybenzotriazole-5-carboxylic acid?
The InChIKey is CQLAMJKGAKHIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O3/c11-7(12)4-1-2-5-6(3-4)10(13)9-8-5/h1-3,13H,(H,11,12).
What are the key properties of 3-hydroxybenzotriazole-5-carboxylic acid?
3-hydroxybenzotriazole-5-carboxylic acid has a molecular weight of 179.14 g/mol, XLogP of 0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybenzotriazole-5-carboxylic acid is sourced from PubChem (CID 2423787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).