3-(3,4-dichlorophenyl)benzotriazole-5-carboxylic acid

C13H7Cl2N3O2 — CID 82784404

IUPAC3-(3,4-dichlorophenyl)benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nnn(-c3ccc(Cl)c(Cl)c3)c2c1
InChIInChI=1S/C13H7Cl2N3O2/c14-9-3-2-8(6-10(9)15)18-12-5-7(13(19)20)1-4-11(12)16-17-18/h1-6H,(H,19,20)
InChIKeyLVLIOELXQMVETK-UHFFFAOYSA-N
MW308.12 g/mol
LogP3.43
Rot. Bonds2

About 3-(3,4-dichlorophenyl)benzotriazole-5-carboxylic acid

3-(3,4-dichlorophenyl)benzotriazole-5-carboxylic acid (PubChem CID 82784404) has the molecular formula C13H7Cl2N3O2 and a molecular weight of 308.12 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)benzotriazole-5-carboxylic acid
PubChem CID82784404
Molecular FormulaC13H7Cl2N3O2
Molecular Weight308.12 g/mol
Exact Mass306.99
IUPAC Name3-(3,4-dichlorophenyl)benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nnn(-c3ccc(Cl)c(Cl)c3)c2c1
InChIInChI=1S/C13H7Cl2N3O2/c14-9-3-2-8(6-10(9)15)18-12-5-7(13(19)20)1-4-11(12)16-17-18/h1-6H,(H,19,20)
InChIKeyLVLIOELXQMVETK-UHFFFAOYSA-N
XLogP3.43
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3,4-dichlorophenyl)benzotriazole-5-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 3-(3,4-dichlorophenyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 3-(3,4-dichlorophenyl)benzotriazole-5-carboxylic acid (CID 82784404) is 3-(3,4-dichlorophenyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-(3,4-dichlorophenyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-(3,4-dichlorophenyl)benzotriazole-5-carboxylic acid is O=C(O)c1ccc2nnn(-c3ccc(Cl)c(Cl)c3)c2c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)benzotriazole-5-carboxylic acid?
The InChIKey is LVLIOELXQMVETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2N3O2/c14-9-3-2-8(6-10(9)15)18-12-5-7(13(19)20)1-4-11(12)16-17-18/h1-6H,(H,19,20).
What are the key properties of 3-(3,4-dichlorophenyl)benzotriazole-5-carboxylic acid?
3-(3,4-dichlorophenyl)benzotriazole-5-carboxylic acid has a molecular weight of 308.12 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82784404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).