5-iodo-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole

C5H4F3IN2S — CID 102618331

IUPAC5-iodo-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole
SMILESFC(F)(F)CCc1nsc(I)n1
InChIInChI=1S/C5H4F3IN2S/c6-5(7,8)2-1-3-10-4(9)12-11-3/h1-2H2
InChIKeyMPVONKDANFGJRK-UHFFFAOYSA-N
MW308.07 g/mol
LogP2.64
Rot. Bonds2

About 5-iodo-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole

5-iodo-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole (PubChem CID 102618331) has the molecular formula C5H4F3IN2S and a molecular weight of 308.07 g/mol. Its IUPAC name is 5-iodo-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-iodo-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole
PubChem CID102618331
Molecular FormulaC5H4F3IN2S
Molecular Weight308.07 g/mol
Exact Mass307.91
IUPAC Name5-iodo-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole
SMILESFC(F)(F)CCc1nsc(I)n1
InChIInChI=1S/C5H4F3IN2S/c6-5(7,8)2-1-3-10-4(9)12-11-3/h1-2H2
InChIKeyMPVONKDANFGJRK-UHFFFAOYSA-N
XLogP2.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.07
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,3,3-Trifluoro-propyl)-[1,2,4]thiadiazol-5-ylamine
CID 66898934
5-Ethyl-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 68235669
3-(3,3,3-Trifluoropropyl)-1,2,4-thiadiazole
CID 91290793
3-Propyl-5-(trifluoromethyl)-1,2,4-thiadiazole
CID 91804931
3-Ethyl-5-fluoro-1,2,4-thiadiazole
CID 123276911
5-Methyl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole
CID 135170702
5-Methyl-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole
CID 135170703
5-Fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-thiadiazole
CID 139959854
3-Propan-2-yl-5-(trifluoromethoxy)-1,2,4-thiadiazole
CID 144946124
3-(2,2,2-Trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 61392887
5-Chloro-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole
CID 65267359
5-Chloro-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole
CID 79964450

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole?
The IUPAC name of 5-iodo-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole (CID 102618331) is 5-iodo-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-iodo-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-iodo-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole is FC(F)(F)CCc1nsc(I)n1.
What is the InChIKey of 5-iodo-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole?
The InChIKey is MPVONKDANFGJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3IN2S/c6-5(7,8)2-1-3-10-4(9)12-11-3/h1-2H2.
What are the key properties of 5-iodo-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole?
5-iodo-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole has a molecular weight of 308.07 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole is sourced from PubChem (CID 102618331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).