1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid

C13H6Cl2FN3O2 — CID 83078777

IUPAC1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1nnn2-c1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C13H6Cl2FN3O2/c14-8-4-6(16)5-9(15)12(8)19-10-3-1-2-7(13(20)21)11(10)17-18-19/h1-5H,(H,20,21)
InChIKeySTTFEUFSMZBUSL-UHFFFAOYSA-N
MW326.11 g/mol
LogP3.56
Rot. Bonds2

About 1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid

1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid (PubChem CID 83078777) has the molecular formula C13H6Cl2FN3O2 and a molecular weight of 326.11 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid
PubChem CID83078777
Molecular FormulaC13H6Cl2FN3O2
Molecular Weight326.11 g/mol
Exact Mass324.98
IUPAC Name1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1nnn2-c1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C13H6Cl2FN3O2/c14-8-4-6(16)5-9(15)12(8)19-10-3-1-2-7(13(20)21)11(10)17-18-19/h1-5H,(H,20,21)
InChIKeySTTFEUFSMZBUSL-UHFFFAOYSA-N
XLogP3.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,6-dichloro-4-fluorophenyl)benzotriazole-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 1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid (CID 83078777) is 1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid is O=C(O)c1cccc2c1nnn2-c1c(Cl)cc(F)cc1Cl.
What is the InChIKey of 1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid?
The InChIKey is STTFEUFSMZBUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2FN3O2/c14-8-4-6(16)5-9(15)12(8)19-10-3-1-2-7(13(20)21)11(10)17-18-19/h1-5H,(H,20,21).
What are the key properties of 1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid?
1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid has a molecular weight of 326.11 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 83078777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).