3-(3-bromopropyl)-5-chloro-1,2,4-thiadiazole

C5H6BrClN2S — CID 46318484

IUPAC3-(3-bromopropyl)-5-chloro-1,2,4-thiadiazole
SMILESClc1nc(CCCBr)ns1
InChIInChI=1S/C5H6BrClN2S/c6-3-1-2-4-8-5(7)10-9-4/h1-3H2
InChIKeyMIIBNNDXLCBTCH-UHFFFAOYSA-N
MW241.54 g/mol
LogP2.52
Rot. Bonds3

About 3-(3-bromopropyl)-5-chloro-1,2,4-thiadiazole

3-(3-bromopropyl)-5-chloro-1,2,4-thiadiazole (PubChem CID 46318484) has the molecular formula C5H6BrClN2S and a molecular weight of 241.54 g/mol. Its IUPAC name is 3-(3-bromopropyl)-5-chloro-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(3-bromopropyl)-5-chloro-1,2,4-thiadiazole
PubChem CID46318484
Molecular FormulaC5H6BrClN2S
Molecular Weight241.54 g/mol
Exact Mass239.91
IUPAC Name3-(3-bromopropyl)-5-chloro-1,2,4-thiadiazole
SMILESClc1nc(CCCBr)ns1
InChIInChI=1S/C5H6BrClN2S/c6-3-1-2-4-8-5(7)10-9-4/h1-3H2
InChIKeyMIIBNNDXLCBTCH-UHFFFAOYSA-N
XLogP2.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.54
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(3-bromopropyl)-5-chloro-1,2,4-thiadiazole?
The IUPAC name of 3-(3-bromopropyl)-5-chloro-1,2,4-thiadiazole (CID 46318484) is 3-(3-bromopropyl)-5-chloro-1,2,4-thiadiazole.
What is the SMILES notation for 3-(3-bromopropyl)-5-chloro-1,2,4-thiadiazole?
The canonical SMILES for 3-(3-bromopropyl)-5-chloro-1,2,4-thiadiazole is Clc1nc(CCCBr)ns1.
What is the InChIKey of 3-(3-bromopropyl)-5-chloro-1,2,4-thiadiazole?
The InChIKey is MIIBNNDXLCBTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrClN2S/c6-3-1-2-4-8-5(7)10-9-4/h1-3H2.
What are the key properties of 3-(3-bromopropyl)-5-chloro-1,2,4-thiadiazole?
3-(3-bromopropyl)-5-chloro-1,2,4-thiadiazole has a molecular weight of 241.54 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopropyl)-5-chloro-1,2,4-thiadiazole is sourced from PubChem (CID 46318484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).