3-bromo-5-(2-ethoxyethynyl)-1,2,4-thiadiazole

C6H5BrN2OS — CID 141498485

IUPAC3-bromo-5-(2-ethoxyethynyl)-1,2,4-thiadiazole
SMILESCCOC#Cc1nc(Br)ns1
InChIInChI=1S/C6H5BrN2OS/c1-2-10-4-3-5-8-6(7)9-11-5/h2H2,1H3
InChIKeyXPCMMXDTJWXEDT-UHFFFAOYSA-N
MW233.09 g/mol
LogP1.65
Rot. Bonds1

About 3-bromo-5-(2-ethoxyethynyl)-1,2,4-thiadiazole

3-bromo-5-(2-ethoxyethynyl)-1,2,4-thiadiazole (PubChem CID 141498485) has the molecular formula C6H5BrN2OS and a molecular weight of 233.09 g/mol. Its IUPAC name is 3-bromo-5-(2-ethoxyethynyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-bromo-5-(2-ethoxyethynyl)-1,2,4-thiadiazole
PubChem CID141498485
Molecular FormulaC6H5BrN2OS
Molecular Weight233.09 g/mol
Exact Mass231.93
IUPAC Name3-bromo-5-(2-ethoxyethynyl)-1,2,4-thiadiazole
SMILESCCOC#Cc1nc(Br)ns1
InChIInChI=1S/C6H5BrN2OS/c1-2-10-4-3-5-8-6(7)9-11-5/h2H2,1H3
InChIKeyXPCMMXDTJWXEDT-UHFFFAOYSA-N
XLogP1.65
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.09
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-5-(2-ethoxyethynyl)-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

Related Compounds

3-But-2-ynoxy-5-methyl-1,2,4-thiadiazole
CID 59141936
3-But-2-ynoxy-5-ethyl-1,2,4-thiadiazole
CID 90741617
5-Methyl-3-prop-2-ynoxy-1,2,4-thiadiazole
CID 118466201
3-Ethoxy-5-methyl-1,2,4-thiadiazole
CID 149349626
3-Bromo-5-(2-ethoxyethyl)-1,2,4-thiadiazole
CID 102943193
3-Bromo-5-(2-propoxyethyl)-1,2,4-thiadiazole
CID 102943432
3-Bromo-5-(3-methoxypropyl)-1,2,4-thiadiazole
CID 102943446
3-Bromo-5-(propoxymethyl)-1,2,4-thiadiazole
CID 107948667
3-Bromo-5-(methoxymethyl)-1,2,4-thiadiazole
CID 121601557
3-Bromo-5-(ethoxymethyl)-1,2,4-thiadiazole
CID 121601560
3-Bromo-5-(2-methoxyethyl)-1,2,4-thiadiazole
CID 121601591
5-(3-Methoxyprop-1-yn-1-yl)-3-methyl-1,2,4-thiadiazole
CID 122241991

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-ethoxyethynyl)-1,2,4-thiadiazole?
The IUPAC name of 3-bromo-5-(2-ethoxyethynyl)-1,2,4-thiadiazole (CID 141498485) is 3-bromo-5-(2-ethoxyethynyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-bromo-5-(2-ethoxyethynyl)-1,2,4-thiadiazole?
The canonical SMILES for 3-bromo-5-(2-ethoxyethynyl)-1,2,4-thiadiazole is CCOC#Cc1nc(Br)ns1.
What is the InChIKey of 3-bromo-5-(2-ethoxyethynyl)-1,2,4-thiadiazole?
The InChIKey is XPCMMXDTJWXEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2OS/c1-2-10-4-3-5-8-6(7)9-11-5/h2H2,1H3.
What are the key properties of 3-bromo-5-(2-ethoxyethynyl)-1,2,4-thiadiazole?
3-bromo-5-(2-ethoxyethynyl)-1,2,4-thiadiazole has a molecular weight of 233.09 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-ethoxyethynyl)-1,2,4-thiadiazole is sourced from PubChem (CID 141498485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).