1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid

C10H4Cl2F3N3O2 — CID 146425064

IUPAC1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(Cl)c(C(F)(F)F)c2Cl)nn1
InChIInChI=1S/C10H4Cl2F3N3O2/c11-4-1-2-6(8(12)7(4)10(13,14)15)18-3-5(9(19)20)16-17-18/h1-3H,(H,19,20)
InChIKeyGAJBQEDOBOFLOW-UHFFFAOYSA-N
MW326.06 g/mol
LogP3.29
Rot. Bonds2

About 1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid

1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid (PubChem CID 146425064) has the molecular formula C10H4Cl2F3N3O2 and a molecular weight of 326.06 g/mol. Its IUPAC name is 1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
PubChem CID146425064
Molecular FormulaC10H4Cl2F3N3O2
Molecular Weight326.06 g/mol
Exact Mass324.96
IUPAC Name1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(Cl)c(C(F)(F)F)c2Cl)nn1
InChIInChI=1S/C10H4Cl2F3N3O2/c11-4-1-2-6(8(12)7(4)10(13,14)15)18-3-5(9(19)20)16-17-18/h1-3H,(H,19,20)
InChIKeyGAJBQEDOBOFLOW-UHFFFAOYSA-N
XLogP3.29
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.06
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2,4-dichloro-3-(trifluoromethyl)phenyl]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 1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid (CID 146425064) is 1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid is O=C(O)c1cn(-c2ccc(Cl)c(C(F)(F)F)c2Cl)nn1.
What is the InChIKey of 1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The InChIKey is GAJBQEDOBOFLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl2F3N3O2/c11-4-1-2-6(8(12)7(4)10(13,14)15)18-3-5(9(19)20)16-17-18/h1-3H,(H,19,20).
What are the key properties of 1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid has a molecular weight of 326.06 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 146425064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).