2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid

C10H4Cl2F3N3O2 — CID 54173610

IUPAC2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C10H4Cl2F3N3O2/c11-5-1-4(10(13,14)15)2-6(12)8(5)18-16-3-7(17-18)9(19)20/h1-3H,(H,19,20)
InChIKeyOWSFXOIYEIDJBE-UHFFFAOYSA-N
MW326.06 g/mol
LogP3.29
Rot. Bonds2

About 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid

2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid (PubChem CID 54173610) has the molecular formula C10H4Cl2F3N3O2 and a molecular weight of 326.06 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
PubChem CID54173610
Molecular FormulaC10H4Cl2F3N3O2
Molecular Weight326.06 g/mol
Exact Mass324.96
IUPAC Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C10H4Cl2F3N3O2/c11-5-1-4(10(13,14)15)2-6(12)8(5)18-16-3-7(17-18)9(19)20/h1-3H,(H,19,20)
InChIKeyOWSFXOIYEIDJBE-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

N-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylidene]hydroxylamine
CID 154110999
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,5-dimethyltriazole;N-methylmethanamine
CID 19988896
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 19778414
3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imidazole-4-carboxylic acid
CID 69085891
5-amino-3-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 107197120
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine
CID 154465784
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 141466675
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid
CID 139035182
2-amino-3-[2-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]ethylideneamino]but-2-enedinitrile
CID 54182175
2-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]-1H-imidazole-4,5-dicarbonitrile
CID 19778320
6-[6-carboxy-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 102113105
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroethanone
CID 137346954

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid (CID 54173610) is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The canonical SMILES for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid is O=C(O)c1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The InChIKey is OWSFXOIYEIDJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl2F3N3O2/c11-5-1-4(10(13,14)15)2-6(12)8(5)18-16-3-7(17-18)9(19)20/h1-3H,(H,19,20).
What are the key properties of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
2-[2,6-dichloro-4-(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 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 54173610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).