3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid

C10H5F3N2O3S — CID 22229296

IUPAC3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(OC(F)(F)F)cc2)ns1
InChIInChI=1S/C10H5F3N2O3S/c11-10(12,13)18-6-3-1-5(2-4-6)7-14-8(9(16)17)19-15-7/h1-4H,(H,16,17)
InChIKeyMJZVYXAYOVQACC-UHFFFAOYSA-N
MW290.22 g/mol
LogP2.80
Rot. Bonds3

About 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid

3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid (PubChem CID 22229296) has the molecular formula C10H5F3N2O3S and a molecular weight of 290.22 g/mol. Its IUPAC name is 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid
PubChem CID22229296
Molecular FormulaC10H5F3N2O3S
Molecular Weight290.22 g/mol
Exact Mass290.00
IUPAC Name3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(OC(F)(F)F)cc2)ns1
InChIInChI=1S/C10H5F3N2O3S/c11-10(12,13)18-6-3-1-5(2-4-6)7-14-8(9(16)17)19-15-7/h1-4H,(H,16,17)
InChIKeyMJZVYXAYOVQACC-UHFFFAOYSA-N
XLogP2.80
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-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 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid?
The IUPAC name of 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid (CID 22229296) is 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid is O=C(O)c1nc(-c2ccc(OC(F)(F)F)cc2)ns1.
What is the InChIKey of 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid?
The InChIKey is MJZVYXAYOVQACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O3S/c11-10(12,13)18-6-3-1-5(2-4-6)7-14-8(9(16)17)19-15-7/h1-4H,(H,16,17).
What are the key properties of 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid?
3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid has a molecular weight of 290.22 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid is sourced from PubChem (CID 22229296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).