3-(2-bromophenyl)triazole-4-carboxylic acid

C9H6BrN3O2 — CID 28811310

IUPAC3-(2-bromophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1-c1ccccc1Br
InChIInChI=1S/C9H6BrN3O2/c10-6-3-1-2-4-7(6)13-8(9(14)15)5-11-12-13/h1-5H,(H,14,15)
InChIKeyUQJPNJDJIOHRCD-UHFFFAOYSA-N
MW268.07 g/mol
LogP1.73
Rot. Bonds2

About 3-(2-bromophenyl)triazole-4-carboxylic acid

3-(2-bromophenyl)triazole-4-carboxylic acid (PubChem CID 28811310) has the molecular formula C9H6BrN3O2 and a molecular weight of 268.07 g/mol. Its IUPAC name is 3-(2-bromophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-bromophenyl)triazole-4-carboxylic acid
PubChem CID28811310
Molecular FormulaC9H6BrN3O2
Molecular Weight268.07 g/mol
Exact Mass266.96
IUPAC Name3-(2-bromophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1-c1ccccc1Br
InChIInChI=1S/C9H6BrN3O2/c10-6-3-1-2-4-7(6)13-8(9(14)15)5-11-12-13/h1-5H,(H,14,15)
InChIKeyUQJPNJDJIOHRCD-UHFFFAOYSA-N
XLogP1.73
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.07
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)triazole-4-carboxylic acid?
The IUPAC name of 3-(2-bromophenyl)triazole-4-carboxylic acid (CID 28811310) is 3-(2-bromophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 3-(2-bromophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 3-(2-bromophenyl)triazole-4-carboxylic acid is O=C(O)c1cnnn1-c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)triazole-4-carboxylic acid?
The InChIKey is UQJPNJDJIOHRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3O2/c10-6-3-1-2-4-7(6)13-8(9(14)15)5-11-12-13/h1-5H,(H,14,15).
What are the key properties of 3-(2-bromophenyl)triazole-4-carboxylic acid?
3-(2-bromophenyl)triazole-4-carboxylic acid has a molecular weight of 268.07 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 28811310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).