3-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxylic acid

C11H8F3N3O3 — CID 43671594

IUPAC3-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C11H8F3N3O3/c12-11(13,14)6-20-8-3-1-7(2-4-8)17-9(10(18)19)5-15-16-17/h1-5H,6H2,(H,18,19)
InChIKeyPUPIVLDDRNAMKU-UHFFFAOYSA-N
MW287.20 g/mol
LogP1.91
Rot. Bonds4

About 3-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxylic acid

3-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxylic acid (PubChem CID 43671594) has the molecular formula C11H8F3N3O3 and a molecular weight of 287.20 g/mol. Its IUPAC name is 3-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxylic acid
PubChem CID43671594
Molecular FormulaC11H8F3N3O3
Molecular Weight287.20 g/mol
Exact Mass287.05
IUPAC Name3-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C11H8F3N3O3/c12-11(13,14)6-20-8-3-1-7(2-4-8)17-9(10(18)19)5-15-16-17/h1-5H,6H2,(H,18,19)
InChIKeyPUPIVLDDRNAMKU-UHFFFAOYSA-N
XLogP1.91
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-(2,2,2-trifluoroethoxy)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

Related Compounds

3-(3-ethoxyphenyl)triazole-4-carboxylic acid
CID 54967751
3-[4-[2-(trifluoromethoxy)phenyl]phenyl]triazole-4-carboxylic acid
CID 175378379
[4-(2,2,2-trifluoroethoxy)phenyl] benzoate
CID 67206614
1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
CID 21113385
2-hydroxy-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one
CID 146537121
1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 71996858
tert-butyl 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate
CID 68847847
2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035279
phenyl-(3-phenyltriazol-4-yl)methanone
CID 23266578
4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbaldehyde
CID 143766600
3-[4-(2,2,2-trifluoroethoxy)phenyl]pentanedioic acid
CID 21068680
3-pyrimidin-4-yltriazole-4-carboxylic acid
CID 96624805

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxylic acid?
The IUPAC name of 3-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxylic acid (CID 43671594) is 3-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 3-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxylic acid?
The canonical SMILES for 3-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxylic acid is O=C(O)c1cnnn1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 3-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxylic acid?
The InChIKey is PUPIVLDDRNAMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O3/c12-11(13,14)6-20-8-3-1-7(2-4-8)17-9(10(18)19)5-15-16-17/h1-5H,6H2,(H,18,19).
What are the key properties of 3-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxylic acid?
3-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxylic acid has a molecular weight of 287.20 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 43671594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).