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

C4H3Cl3N2S — CID 118907899

IUPAC5-methyl-3-(trichloromethyl)-1,2,4-thiadiazole
SMILESCc1nc(C(Cl)(Cl)Cl)ns1
InChIInChI=1S/C4H3Cl3N2S/c1-2-8-3(9-10-2)4(5,6)7/h1H3
InChIKeyGXBLGEXMTJVUJL-UHFFFAOYSA-N
MW217.51 g/mol
LogP2.67
Rot. Bonds

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

5-methyl-3-(trichloromethyl)-1,2,4-thiadiazole (PubChem CID 118907899) has the molecular formula C4H3Cl3N2S and a molecular weight of 217.51 g/mol. Its IUPAC name is 5-methyl-3-(trichloromethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-methyl-3-(trichloromethyl)-1,2,4-thiadiazole
PubChem CID118907899
Molecular FormulaC4H3Cl3N2S
Molecular Weight217.51 g/mol
Exact Mass215.91
IUPAC Name5-methyl-3-(trichloromethyl)-1,2,4-thiadiazole
SMILESCc1nc(C(Cl)(Cl)Cl)ns1
InChIInChI=1S/C4H3Cl3N2S/c1-2-8-3(9-10-2)4(5,6)7/h1H3
InChIKeyGXBLGEXMTJVUJL-UHFFFAOYSA-N
XLogP2.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.51
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Dimethyl-1,2,4-thiadiazole
CID 13028086
5-(Chloromethyl)-3-ethyl-1,2,4-thiadiazole
CID 67258054
3-[Chloro(difluoro)methyl]-5-methyl-1,2,4-thiadiazole
CID 135170529
5-(Chloromethyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 174963258
5-Chloromethyl(trichloromethyl)-1,2,4-thiadiazole
CID 129878754
5-(Chloromethyl)-3-methyl-1,2,4-thiadiazole
CID 18411630
5-Chloro-3-(dichloromethyl)-1,2,4-thiadiazole
CID 19907892
3-Methyl-5-(trichloromethyl)-1,2,4-thiadiazole
CID 20314496
3-Chloro-5-(chloromethyl)-1,2,4-thiadiazole
CID 20623658
3-Chloro-5-methyl-1,2,4-thiadiazole
CID 21138951
3-Methyl-1,2,4-thiadiazole-5-carbonitrile
CID 22099279
5-(Dichloromethyl)-3-methyl-1,2,4-thiadiazole
CID 23528319

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(trichloromethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-methyl-3-(trichloromethyl)-1,2,4-thiadiazole (CID 118907899) is 5-methyl-3-(trichloromethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-methyl-3-(trichloromethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-methyl-3-(trichloromethyl)-1,2,4-thiadiazole is Cc1nc(C(Cl)(Cl)Cl)ns1.
What is the InChIKey of 5-methyl-3-(trichloromethyl)-1,2,4-thiadiazole?
The InChIKey is GXBLGEXMTJVUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl3N2S/c1-2-8-3(9-10-2)4(5,6)7/h1H3.
What are the key properties of 5-methyl-3-(trichloromethyl)-1,2,4-thiadiazole?
5-methyl-3-(trichloromethyl)-1,2,4-thiadiazole has a molecular weight of 217.51 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(trichloromethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 118907899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).