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

C10H5F3N2O3S — CID 22229256

IUPAC5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxylic acid
SMILESO=C(O)c1nsc(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C10H5F3N2O3S/c11-10(12,13)18-6-3-1-5(2-4-6)8-14-7(9(16)17)15-19-8/h1-4H,(H,16,17)
InChIKeyMVWXNPQDBPHKEQ-UHFFFAOYSA-N
MW290.22 g/mol
LogP2.80
Rot. Bonds3

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

5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxylic acid (PubChem CID 22229256) has the molecular formula C10H5F3N2O3S and a molecular weight of 290.22 g/mol. Its IUPAC name is 5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxylic acid
PubChem CID22229256
Molecular FormulaC10H5F3N2O3S
Molecular Weight290.22 g/mol
Exact Mass290.00
IUPAC Name5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxylic acid
SMILESO=C(O)c1nsc(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C10H5F3N2O3S/c11-10(12,13)18-6-3-1-5(2-4-6)8-14-7(9(16)17)15-19-8/h1-4H,(H,16,17)
InChIKeyMVWXNPQDBPHKEQ-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

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Related Compounds

3,5-Bis(4-methoxyphenyl)-1,2,4-thiadiazole
CID 596715
Ethyl 3-(4-methoxyphenyl)-[1,2,4]thiadiazole-5-carboxylate
CID 12601460
[3-(4-Trifluoromethoxyphenyl)[1,2,4]thiadiazol-5-yl]methanol
CID 16756658
5-Bromomethyl-3-(4-trifluoromethoxyphenyl)[1,2,4]thiadiazole
CID 16756659
[5-(4-Trifluoromethoxyphenyl)[1,2,4]thiadiazol-3-yl]methanol
CID 16756775
3-Bromomethyl-5-(4-trifluoromethoxyphenyl)[1,2,4]thiadiazole
CID 16756776
3-(4-Trifluoromethoxyphenyl)-[1,2,4]thiadiazole-5-carboxylic acid ethyl ester
CID 16756983
Ethyl 5-(4-(trifluoromethoxy)phenyl)-1,2,4-thiadiazole-3-carboxylate
CID 16756989
3-[4-(Difluoromethoxy)phenyl]-5-methyl-1,2,4-thiadiazole
CID 20595459
5-Methyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole
CID 20595470
5-Methyl-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole
CID 20595472
Ethyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate
CID 21018911

Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxylic acid?
The IUPAC name of 5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxylic acid (CID 22229256) is 5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxylic acid?
The canonical SMILES for 5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxylic acid is O=C(O)c1nsc(-c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxylic acid?
The InChIKey is MVWXNPQDBPHKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O3S/c11-10(12,13)18-6-3-1-5(2-4-6)8-14-7(9(16)17)15-19-8/h1-4H,(H,16,17).
What are the key properties of 5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxylic acid?
5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-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 5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-3-carboxylic acid is sourced from PubChem (CID 22229256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).