5-bromo-2-(2-chlorophenyl)triazole-4-carboxylic acid

C9H5BrClN3O2 — CID 97057737

IUPAC5-bromo-2-(2-chlorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2Cl)nc1Br
InChIInChI=1S/C9H5BrClN3O2/c10-8-7(9(15)16)12-14(13-8)6-4-2-1-3-5(6)11/h1-4H,(H,15,16)
InChIKeyKNAOOWABFFKFTP-UHFFFAOYSA-N
MW302.52 g/mol
LogP2.38
Rot. Bonds2

About 5-bromo-2-(2-chlorophenyl)triazole-4-carboxylic acid

5-bromo-2-(2-chlorophenyl)triazole-4-carboxylic acid (PubChem CID 97057737) has the molecular formula C9H5BrClN3O2 and a molecular weight of 302.52 g/mol. Its IUPAC name is 5-bromo-2-(2-chlorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(2-chlorophenyl)triazole-4-carboxylic acid
PubChem CID97057737
Molecular FormulaC9H5BrClN3O2
Molecular Weight302.52 g/mol
Exact Mass300.93
IUPAC Name5-bromo-2-(2-chlorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2Cl)nc1Br
InChIInChI=1S/C9H5BrClN3O2/c10-8-7(9(15)16)12-14(13-8)6-4-2-1-3-5(6)11/h1-4H,(H,15,16)
InChIKeyKNAOOWABFFKFTP-UHFFFAOYSA-N
XLogP2.38
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.52
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-bromo-2-(2-chlorophenyl)triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-chlorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-bromo-2-(2-chlorophenyl)triazole-4-carboxylic acid (CID 97057737) is 5-bromo-2-(2-chlorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(2-chlorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-bromo-2-(2-chlorophenyl)triazole-4-carboxylic acid is O=C(O)c1nn(-c2ccccc2Cl)nc1Br.
What is the InChIKey of 5-bromo-2-(2-chlorophenyl)triazole-4-carboxylic acid?
The InChIKey is KNAOOWABFFKFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClN3O2/c10-8-7(9(15)16)12-14(13-8)6-4-2-1-3-5(6)11/h1-4H,(H,15,16).
What are the key properties of 5-bromo-2-(2-chlorophenyl)triazole-4-carboxylic acid?
5-bromo-2-(2-chlorophenyl)triazole-4-carboxylic acid has a molecular weight of 302.52 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-chlorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 97057737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).