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

C4H3Cl3N2OS — CID 154144668

IUPAC5-methoxy-3-(trichloromethyl)-1,2,4-thiadiazole
SMILESCOc1nc(C(Cl)(Cl)Cl)ns1
InChIInChI=1S/C4H3Cl3N2OS/c1-10-3-8-2(9-11-3)4(5,6)7/h1H3
InChIKeyWSIONAPHXGGOIC-UHFFFAOYSA-N
MW233.51 g/mol
LogP2.37
Rot. Bonds1

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

5-methoxy-3-(trichloromethyl)-1,2,4-thiadiazole (PubChem CID 154144668) has the molecular formula C4H3Cl3N2OS and a molecular weight of 233.51 g/mol. Its IUPAC name is 5-methoxy-3-(trichloromethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-methoxy-3-(trichloromethyl)-1,2,4-thiadiazole
PubChem CID154144668
Molecular FormulaC4H3Cl3N2OS
Molecular Weight233.51 g/mol
Exact Mass231.90
IUPAC Name5-methoxy-3-(trichloromethyl)-1,2,4-thiadiazole
SMILESCOc1nc(C(Cl)(Cl)Cl)ns1
InChIInChI=1S/C4H3Cl3N2OS/c1-10-3-8-2(9-11-3)4(5,6)7/h1H3
InChIKeyWSIONAPHXGGOIC-UHFFFAOYSA-N
XLogP2.37
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.51
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Etridiazole
CID 17432
3-(Dichloromethyl)-5-ethoxy-1,2,4-thiadiazole
CID 91161524
3-[Dichloro(fluoro)methyl]-5-ethoxy-1,2,4-thiadiazole
CID 119097174
3-(Chloromethyl)-5-methoxy-1,2,4-thiadiazole
CID 19832748
5-Chloro-3-(1,1-dichloroethyl)-1,2,4-thiadiazole
CID 165347788

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-(trichloromethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-methoxy-3-(trichloromethyl)-1,2,4-thiadiazole (CID 154144668) is 5-methoxy-3-(trichloromethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-methoxy-3-(trichloromethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-methoxy-3-(trichloromethyl)-1,2,4-thiadiazole is COc1nc(C(Cl)(Cl)Cl)ns1.
What is the InChIKey of 5-methoxy-3-(trichloromethyl)-1,2,4-thiadiazole?
The InChIKey is WSIONAPHXGGOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl3N2OS/c1-10-3-8-2(9-11-3)4(5,6)7/h1H3.
What are the key properties of 5-methoxy-3-(trichloromethyl)-1,2,4-thiadiazole?
5-methoxy-3-(trichloromethyl)-1,2,4-thiadiazole has a molecular weight of 233.51 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-(trichloromethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 154144668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).