5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole

C9H6ClFN2S — CID 46318455

IUPAC5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
SMILESFc1ccc(Cc2nsc(Cl)n2)cc1
InChIInChI=1S/C9H6ClFN2S/c10-9-12-8(13-14-9)5-6-1-3-7(11)4-2-6/h1-4H,5H2
InChIKeyRAIOGYGCVOVRIV-UHFFFAOYSA-N
MW228.68 g/mol
LogP2.92
Rot. Bonds2

About 5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole

5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole (PubChem CID 46318455) has the molecular formula C9H6ClFN2S and a molecular weight of 228.68 g/mol. Its IUPAC name is 5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
PubChem CID46318455
Molecular FormulaC9H6ClFN2S
Molecular Weight228.68 g/mol
Exact Mass227.99
IUPAC Name5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
SMILESFc1ccc(Cc2nsc(Cl)n2)cc1
InChIInChI=1S/C9H6ClFN2S/c10-9-12-8(13-14-9)5-6-1-3-7(11)4-2-6/h1-4H,5H2
InChIKeyRAIOGYGCVOVRIV-UHFFFAOYSA-N
XLogP2.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
The IUPAC name of 5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole (CID 46318455) is 5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole is Fc1ccc(Cc2nsc(Cl)n2)cc1.
What is the InChIKey of 5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
The InChIKey is RAIOGYGCVOVRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFN2S/c10-9-12-8(13-14-9)5-6-1-3-7(11)4-2-6/h1-4H,5H2.
What are the key properties of 5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole has a molecular weight of 228.68 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole is sourced from PubChem (CID 46318455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).