1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]ethanone

C5H3Cl3N2OS — CID 56997179

IUPAC1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]ethanone
SMILESCC(=O)c1nc(C(Cl)(Cl)Cl)ns1
InChIInChI=1S/C5H3Cl3N2OS/c1-2(11)3-9-4(10-12-3)5(6,7)8/h1H3
InChIKeyDOCQNXXTOPYNFT-UHFFFAOYSA-N
MW245.52 g/mol
LogP2.57
Rot. Bonds1

About 1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]ethanone

1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]ethanone (PubChem CID 56997179) has the molecular formula C5H3Cl3N2OS and a molecular weight of 245.52 g/mol. Its IUPAC name is 1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]ethanone
PubChem CID56997179
Molecular FormulaC5H3Cl3N2OS
Molecular Weight245.52 g/mol
Exact Mass243.90
IUPAC Name1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]ethanone
SMILESCC(=O)c1nc(C(Cl)(Cl)Cl)ns1
InChIInChI=1S/C5H3Cl3N2OS/c1-2(11)3-9-4(10-12-3)5(6,7)8/h1H3
InChIKeyDOCQNXXTOPYNFT-UHFFFAOYSA-N
XLogP2.57
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.52
LogP ≤ 52.57
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 1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]ethanone?
The IUPAC name of 1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]ethanone (CID 56997179) is 1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]ethanone?
The canonical SMILES for 1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]ethanone is CC(=O)c1nc(C(Cl)(Cl)Cl)ns1.
What is the InChIKey of 1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]ethanone?
The InChIKey is DOCQNXXTOPYNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3Cl3N2OS/c1-2(11)3-9-4(10-12-3)5(6,7)8/h1H3.
What are the key properties of 1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]ethanone?
1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]ethanone has a molecular weight of 245.52 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]ethanone is sourced from PubChem (CID 56997179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).