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

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Related Compounds

(1-(4-Chloro-3-(trifluoromethyl)phenyl)-1H-1,2,3-triazol-4-yl)methanol
CID 62401451
[1-[2,4-Dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol
CID 146425100
1-[1-[2,4-Dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol
CID 146437882
methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate
CID 122241446
Methyl 1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole-4-carboxylate
CID 146437876
1-(3-(trifluoromethyl)phenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 13900185
1-(4-chlorophenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 28743218
1-[2,4-Dichloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 168281983
1-[2,4-dichloro-3-(trifluoromethyl)phenyl]-N-methyltriazole-4-carboxamide
CID 168292218
1-(o-chlorobenzyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 21282634
1-(2-(trifluoromethyl)phenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 25572585
1-(2-chlorophenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 28743164

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).