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

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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).