5-bromo-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole

C4H2BrF3N2S — CID 102618156

IUPAC5-bromo-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole
SMILESFC(F)(F)Cc1nsc(Br)n1
InChIInChI=1S/C4H2BrF3N2S/c5-3-9-2(10-11-3)1-4(6,7)8/h1H2
InChIKeyWRQSWPKACAHLJE-UHFFFAOYSA-N
MW247.04 g/mol
LogP2.41
Rot. Bonds1

About 5-bromo-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole

5-bromo-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole (PubChem CID 102618156) has the molecular formula C4H2BrF3N2S and a molecular weight of 247.04 g/mol. Its IUPAC name is 5-bromo-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-bromo-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole
PubChem CID102618156
Molecular FormulaC4H2BrF3N2S
Molecular Weight247.04 g/mol
Exact Mass245.91
IUPAC Name5-bromo-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole
SMILESFC(F)(F)Cc1nsc(Br)n1
InChIInChI=1S/C4H2BrF3N2S/c5-3-9-2(10-11-3)1-4(6,7)8/h1H2
InChIKeyWRQSWPKACAHLJE-UHFFFAOYSA-N
XLogP2.41
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.04
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Bromo-3-ethyl-1,2,4-thiadiazole
CID 53418423
5-Bromo-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 83895363
5-Bromo-3-(difluoromethyl)-1,2,4-thiadiazole
CID 154706545
5-Bromo-3-propyl-1,2,4-thiadiazole
CID 65274018
3-Ethyl-5-fluoro-1,2,4-thiadiazole
CID 123276911
5-Fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-thiadiazole
CID 139959854
3-(2,2,2-Trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 61392887
5-Chloro-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole
CID 65267359
5-Chloro-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole
CID 79964450
5-Bromo-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole
CID 102617869
5-Iodo-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole
CID 102618331
5-Iodo-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole
CID 102618608

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-bromo-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole (CID 102618156) is 5-bromo-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-bromo-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-bromo-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole is FC(F)(F)Cc1nsc(Br)n1.
What is the InChIKey of 5-bromo-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole?
The InChIKey is WRQSWPKACAHLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrF3N2S/c5-3-9-2(10-11-3)1-4(6,7)8/h1H2.
What are the key properties of 5-bromo-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole?
5-bromo-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole has a molecular weight of 247.04 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 102618156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).