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

C5H5Cl3N2OS — CID 17432

IUPAC5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole
SMILESCCOc1nc(C(Cl)(Cl)Cl)ns1
InChIInChI=1S/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3
InChIKeyKQTVWCSONPJJPE-UHFFFAOYSA-N
MW247.53 g/mol
LogP2.76
Rot. Bonds2

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

5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole (PubChem CID 17432) has the molecular formula C5H5Cl3N2OS and a molecular weight of 247.53 g/mol. Its IUPAC name is 5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole
PubChem CID17432
Molecular FormulaC5H5Cl3N2OS
Molecular Weight247.53 g/mol
Exact Mass245.92
IUPAC Name5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole
SMILESCCOc1nc(C(Cl)(Cl)Cl)ns1
InChIInChI=1S/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3
InChIKeyKQTVWCSONPJJPE-UHFFFAOYSA-N
XLogP2.76
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.53
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole (CID 17432) is 5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole is CCOc1nc(C(Cl)(Cl)Cl)ns1.
What is the InChIKey of 5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole?
The InChIKey is KQTVWCSONPJJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3.
What are the key properties of 5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole?
5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole has a molecular weight of 247.53 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 17432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).