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

C5H5Cl3N2S — CID 87721828

IUPAC5-ethyl-3-(trichloromethyl)-1,2,4-thiadiazole
SMILESCCc1nc(C(Cl)(Cl)Cl)ns1
InChIInChI=1S/C5H5Cl3N2S/c1-2-3-9-4(10-11-3)5(6,7)8/h2H2,1H3
InChIKeyRXOULSRZVSKZOV-UHFFFAOYSA-N
MW231.53 g/mol
LogP2.93
Rot. Bonds1

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

5-ethyl-3-(trichloromethyl)-1,2,4-thiadiazole (PubChem CID 87721828) has the molecular formula C5H5Cl3N2S and a molecular weight of 231.53 g/mol. Its IUPAC name is 5-ethyl-3-(trichloromethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-ethyl-3-(trichloromethyl)-1,2,4-thiadiazole
PubChem CID87721828
Molecular FormulaC5H5Cl3N2S
Molecular Weight231.53 g/mol
Exact Mass229.92
IUPAC Name5-ethyl-3-(trichloromethyl)-1,2,4-thiadiazole
SMILESCCc1nc(C(Cl)(Cl)Cl)ns1
InChIInChI=1S/C5H5Cl3N2S/c1-2-3-9-4(10-11-3)5(6,7)8/h2H2,1H3
InChIKeyRXOULSRZVSKZOV-UHFFFAOYSA-N
XLogP2.93
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.53
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-ethyl-3-(trichloromethyl)-1,2,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(trichloromethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-ethyl-3-(trichloromethyl)-1,2,4-thiadiazole (CID 87721828) is 5-ethyl-3-(trichloromethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-ethyl-3-(trichloromethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-ethyl-3-(trichloromethyl)-1,2,4-thiadiazole is CCc1nc(C(Cl)(Cl)Cl)ns1.
What is the InChIKey of 5-ethyl-3-(trichloromethyl)-1,2,4-thiadiazole?
The InChIKey is RXOULSRZVSKZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Cl3N2S/c1-2-3-9-4(10-11-3)5(6,7)8/h2H2,1H3.
What are the key properties of 5-ethyl-3-(trichloromethyl)-1,2,4-thiadiazole?
5-ethyl-3-(trichloromethyl)-1,2,4-thiadiazole has a molecular weight of 231.53 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(trichloromethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 87721828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).