3-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-thiadiazole

C5H5F3N2OS — CID 126954286

IUPAC3-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-thiadiazole
SMILESCc1nsc(OCC(F)(F)F)n1
InChIInChI=1S/C5H5F3N2OS/c1-3-9-4(12-10-3)11-2-5(6,7)8/h2H2,1H3
InChIKeyWBUXFIXQXHHDJK-UHFFFAOYSA-N
MW198.17 g/mol
LogP1.79
Rot. Bonds2

About 3-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-thiadiazole

3-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-thiadiazole (PubChem CID 126954286) has the molecular formula C5H5F3N2OS and a molecular weight of 198.17 g/mol. Its IUPAC name is 3-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-thiadiazole
PubChem CID126954286
Molecular FormulaC5H5F3N2OS
Molecular Weight198.17 g/mol
Exact Mass198.01
IUPAC Name3-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-thiadiazole
SMILESCc1nsc(OCC(F)(F)F)n1
InChIInChI=1S/C5H5F3N2OS/c1-3-9-4(12-10-3)11-2-5(6,7)8/h2H2,1H3
InChIKeyWBUXFIXQXHHDJK-UHFFFAOYSA-N
XLogP1.79
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Ethoxy-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 13337753
3-Methyl-5-(trifluoromethoxysulfanyl)-1,2,4-thiadiazole
CID 70841976
3-Methyl-5-(trifluoromethoxy)-1,2,4-thiadiazole
CID 118466199
3-Propan-2-yl-5-(trifluoromethoxy)-1,2,4-thiadiazole
CID 144946124
5-Chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole
CID 103151207
5-Chloro-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-thiadiazole
CID 103151208
5-Iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole
CID 103151211
3-[2-(2,2-Difluoroethoxy)ethyl]-5-iodo-1,2,4-thiadiazole
CID 103151212
5-Chloro-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazole
CID 103476977
5-Iodo-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazole
CID 103476981
3-[Dichloro(fluoro)methyl]-5-ethoxy-1,2,4-thiadiazole
CID 119097174
5-(2,2-Difluoroethoxy)-3-methyl-1,2,4-thiadiazole
CID 126954289

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-thiadiazole?
The IUPAC name of 3-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-thiadiazole (CID 126954286) is 3-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-thiadiazole.
What is the SMILES notation for 3-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-thiadiazole?
The canonical SMILES for 3-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-thiadiazole is Cc1nsc(OCC(F)(F)F)n1.
What is the InChIKey of 3-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-thiadiazole?
The InChIKey is WBUXFIXQXHHDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N2OS/c1-3-9-4(12-10-3)11-2-5(6,7)8/h2H2,1H3.
What are the key properties of 3-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-thiadiazole?
3-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-thiadiazole has a molecular weight of 198.17 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-thiadiazole is sourced from PubChem (CID 126954286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).