1-hydroxybenzotriazole-4-carboxylic acid

C7H5N3O3 — CID 22610969

IUPAC1-hydroxybenzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1nnn2O
InChIInChI=1S/C7H5N3O3/c11-7(12)4-2-1-3-5-6(4)8-9-10(5)13/h1-3,13H,(H,11,12)
InChIKeyOEMLXDCOUGFCQD-UHFFFAOYSA-N
MW179.14 g/mol
LogP0.37
Rot. Bonds1

About 1-hydroxybenzotriazole-4-carboxylic acid

1-hydroxybenzotriazole-4-carboxylic acid (PubChem CID 22610969) has the molecular formula C7H5N3O3 and a molecular weight of 179.14 g/mol. Its IUPAC name is 1-hydroxybenzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-hydroxybenzotriazole-4-carboxylic acid
PubChem CID22610969
Molecular FormulaC7H5N3O3
Molecular Weight179.14 g/mol
Exact Mass179.03
IUPAC Name1-hydroxybenzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1nnn2O
InChIInChI=1S/C7H5N3O3/c11-7(12)4-2-1-3-5-6(4)8-9-10(5)13/h1-3,13H,(H,11,12)
InChIKeyOEMLXDCOUGFCQD-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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Related Compounds

1-hydroxybenzotriazole-4-carboxamide
CID 175835920
1-chlorobenzotriazole-4-carboxylic acid
CID 19818323
1-propan-2-ylbenzotriazole-4-carboxylic acid
CID 83832712
magnesium bis(1-hydroxybenzotriazole-4-sulfonate)
CID 158563053
1-(3,3-dimethylbutan-2-yl)benzotriazole-4-carboxylic acid
CID 113457829
1-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 83203251
1-(3,4,5-trifluorophenyl)benzotriazole-4-carboxylic acid
CID 115541874
1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541853
1-(1,2,4-oxadiazol-3-ylmethyl)benzotriazole-4-carboxylic acid
CID 106402454
1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
CID 115541691
1-(3-ethylpentan-2-yl)benzotriazole-4-carboxylic acid
CID 113331993
1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid
CID 83078777

Frequently Asked Questions

What is the IUPAC name of 1-hydroxybenzotriazole-4-carboxylic acid?
The IUPAC name of 1-hydroxybenzotriazole-4-carboxylic acid (CID 22610969) is 1-hydroxybenzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-hydroxybenzotriazole-4-carboxylic acid?
The canonical SMILES for 1-hydroxybenzotriazole-4-carboxylic acid is O=C(O)c1cccc2c1nnn2O.
What is the InChIKey of 1-hydroxybenzotriazole-4-carboxylic acid?
The InChIKey is OEMLXDCOUGFCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O3/c11-7(12)4-2-1-3-5-6(4)8-9-10(5)13/h1-3,13H,(H,11,12).
What are the key properties of 1-hydroxybenzotriazole-4-carboxylic acid?
1-hydroxybenzotriazole-4-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 1-hydroxybenzotriazole-4-carboxylic acid is sourced from PubChem (CID 22610969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).