5-(chloromethyl)-4-ethylthiadiazole

C5H7ClN2S — CID 12913707

IUPAC5-(chloromethyl)-4-ethylthiadiazole
SMILESCCc1nnsc1CCl
InChIInChI=1S/C5H7ClN2S/c1-2-4-5(3-6)9-8-7-4/h2-3H2,1H3
InChIKeyKQAUKGLPPGILGG-UHFFFAOYSA-N
MW162.65 g/mol
LogP1.84
Rot. Bonds2

About 5-(chloromethyl)-4-ethylthiadiazole

5-(chloromethyl)-4-ethylthiadiazole (PubChem CID 12913707) has the molecular formula C5H7ClN2S and a molecular weight of 162.65 g/mol. Its IUPAC name is 5-(chloromethyl)-4-ethylthiadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-4-ethylthiadiazole
PubChem CID12913707
Molecular FormulaC5H7ClN2S
Molecular Weight162.65 g/mol
Exact Mass162.00
IUPAC Name5-(chloromethyl)-4-ethylthiadiazole
SMILESCCc1nnsc1CCl
InChIInChI=1S/C5H7ClN2S/c1-2-4-5(3-6)9-8-7-4/h2-3H2,1H3
InChIKeyKQAUKGLPPGILGG-UHFFFAOYSA-N
XLogP1.84
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.65
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-4-ethylthiadiazole 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-(chloromethyl)-4-ethylthiadiazole?
The IUPAC name of 5-(chloromethyl)-4-ethylthiadiazole (CID 12913707) is 5-(chloromethyl)-4-ethylthiadiazole.
What is the SMILES notation for 5-(chloromethyl)-4-ethylthiadiazole?
The canonical SMILES for 5-(chloromethyl)-4-ethylthiadiazole is CCc1nnsc1CCl.
What is the InChIKey of 5-(chloromethyl)-4-ethylthiadiazole?
The InChIKey is KQAUKGLPPGILGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN2S/c1-2-4-5(3-6)9-8-7-4/h2-3H2,1H3.
What are the key properties of 5-(chloromethyl)-4-ethylthiadiazole?
5-(chloromethyl)-4-ethylthiadiazole has a molecular weight of 162.65 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-ethylthiadiazole is sourced from PubChem (CID 12913707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).