1-(6-bromo-2-pyridinyl)triazole-4-carboxylic acid

C8H5BrN4O2 — CID 21290364

IUPAC1-(6-bromo-2-pyridinyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2cccc(Br)n2)nn1
InChIInChI=1S/C8H5BrN4O2/c9-6-2-1-3-7(10-6)13-4-5(8(14)15)11-12-13/h1-4H,(H,14,15)
InChIKeyRHLCUIFORAHLTH-UHFFFAOYSA-N
MW269.06 g/mol
LogP1.12
Rot. Bonds2

About 1-(6-bromo-2-pyridinyl)triazole-4-carboxylic acid

1-(6-bromo-2-pyridinyl)triazole-4-carboxylic acid (PubChem CID 21290364) has the molecular formula C8H5BrN4O2 and a molecular weight of 269.06 g/mol. Its IUPAC name is 1-(6-bromo-2-pyridinyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(6-bromo-2-pyridinyl)triazole-4-carboxylic acid
PubChem CID21290364
Molecular FormulaC8H5BrN4O2
Molecular Weight269.06 g/mol
Exact Mass267.96
IUPAC Name1-(6-bromo-2-pyridinyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2cccc(Br)n2)nn1
InChIInChI=1S/C8H5BrN4O2/c9-6-2-1-3-7(10-6)13-4-5(8(14)15)11-12-13/h1-4H,(H,14,15)
InChIKeyRHLCUIFORAHLTH-UHFFFAOYSA-N
XLogP1.12
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.06
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-3-chlorophenyl)triazole-4-carboxylic acid
CID 103480414
1-(4-bromo-2-chlorophenyl)triazole-4-carboxylic acid
CID 43347403
1-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 10513054
1-(3-bromo-5-methylphenyl)triazole-4-carboxylic acid
CID 107584177
6-(4-propan-2-ylpyrazol-1-yl)pyridine-2-carboxylic acid
CID 84694538
6-(4-methylpyrazol-1-yl)pyridine-2-carboxylic acid
CID 62254263
bis(1-pyrimidin-4-yltriazol-4-yl)methanone
CID 150797462
2-bromo-6-pyrrol-1-ylpyridine
CID 43520717
1-(6-bromo-2-pyridinyl)ethenol
CID 143676392
1-[(6-bromo-2-pyridinyl)methyl]triazole-4-carboperoxoic acid
CID 143930443
methyl 1-pyridazin-3-yltriazole-4-carboxylate
CID 16727590
1-(4-chloro-2-iodophenyl)triazole-4-carboxylic acid
CID 107626200

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-pyridinyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(6-bromo-2-pyridinyl)triazole-4-carboxylic acid (CID 21290364) is 1-(6-bromo-2-pyridinyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(6-bromo-2-pyridinyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(6-bromo-2-pyridinyl)triazole-4-carboxylic acid is O=C(O)c1cn(-c2cccc(Br)n2)nn1.
What is the InChIKey of 1-(6-bromo-2-pyridinyl)triazole-4-carboxylic acid?
The InChIKey is RHLCUIFORAHLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN4O2/c9-6-2-1-3-7(10-6)13-4-5(8(14)15)11-12-13/h1-4H,(H,14,15).
What are the key properties of 1-(6-bromo-2-pyridinyl)triazole-4-carboxylic acid?
1-(6-bromo-2-pyridinyl)triazole-4-carboxylic acid has a molecular weight of 269.06 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-pyridinyl)triazole-4-carboxylic acid is sourced from PubChem (CID 21290364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).