1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidine-3-carboxylic acid

C7H6F3N3O2S — CID 107304347

IUPAC1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C7H6F3N3O2S/c8-7(9,10)5-11-6(16-12-5)13-1-3(2-13)4(14)15/h3H,1-2H2,(H,14,15)
InChIKeyJSXKBOLPVUUDPO-UHFFFAOYSA-N
MW253.20 g/mol
LogP1.08
Rot. Bonds2

About 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidine-3-carboxylic acid

1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidine-3-carboxylic acid (PubChem CID 107304347) has the molecular formula C7H6F3N3O2S and a molecular weight of 253.20 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidine-3-carboxylic acid
PubChem CID107304347
Molecular FormulaC7H6F3N3O2S
Molecular Weight253.20 g/mol
Exact Mass253.01
IUPAC Name1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C7H6F3N3O2S/c8-7(9,10)5-11-6(16-12-5)13-1-3(2-13)4(14)15/h3H,1-2H2,(H,14,15)
InChIKeyJSXKBOLPVUUDPO-UHFFFAOYSA-N
XLogP1.08
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
CID 107304330
1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carbaldehyde
CID 107305985
1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
CID 122064404
5-(3-chloro-4-methylpiperidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306217
[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]methanamine
CID 107305313
2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]acetic acid
CID 107304299
3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
CID 107304336
2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-yl]-1,3-benzothiazole
CID 166199089
6-(bromomethyl)-2,2-dimethyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
CID 107306197
5-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentan-1-amine
CID 107304475
2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxyethanamine
CID 107306278
[1-(3-methyl-1,2,4-thiadiazol-5-yl)azetidin-3-yl]-pyrrolidin-1-ylmethanone
CID 165434757

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidine-3-carboxylic acid (CID 107304347) is 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidine-3-carboxylic acid is O=C(O)C1CN(c2nc(C(F)(F)F)ns2)C1.
What is the InChIKey of 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidine-3-carboxylic acid?
The InChIKey is JSXKBOLPVUUDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O2S/c8-7(9,10)5-11-6(16-12-5)13-1-3(2-13)4(14)15/h3H,1-2H2,(H,14,15).
What are the key properties of 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidine-3-carboxylic acid?
1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidine-3-carboxylic acid has a molecular weight of 253.20 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 107304347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).