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

C5H4F3IN2OS — CID 103476981

IUPAC5-iodo-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazole
SMILESFC(F)(F)COCc1nsc(I)n1
InChIInChI=1S/C5H4F3IN2OS/c6-5(7,8)2-12-1-3-10-4(9)13-11-3/h1-2H2
InChIKeyPAAJFTSZXXPBRZ-UHFFFAOYSA-N
MW324.07 g/mol
LogP2.22
Rot. Bonds3

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

5-iodo-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazole (PubChem CID 103476981) has the molecular formula C5H4F3IN2OS and a molecular weight of 324.07 g/mol. Its IUPAC name is 5-iodo-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-iodo-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazole
PubChem CID103476981
Molecular FormulaC5H4F3IN2OS
Molecular Weight324.07 g/mol
Exact Mass323.90
IUPAC Name5-iodo-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazole
SMILESFC(F)(F)COCc1nsc(I)n1
InChIInChI=1S/C5H4F3IN2OS/c6-5(7,8)2-12-1-3-10-4(9)13-11-3/h1-2H2
InChIKeyPAAJFTSZXXPBRZ-UHFFFAOYSA-N
XLogP2.22
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.07
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[Difluoro(methoxy)methyl]-5-methyl-1,2,4-thiadiazole
CID 148542726
5-Iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole
CID 103151211
3-[2-(2,2-Difluoroethoxy)ethyl]-5-iodo-1,2,4-thiadiazole
CID 103151212
3-(2,2,2-Trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine
CID 103473439
3-(2,2,3,3-Tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine
CID 103473440
5-Chloro-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazole
CID 103476976
5-Chloro-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazole
CID 103476977
5-Bromo-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazole
CID 103476978
5-Bromo-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazole
CID 103476979
5-Iodo-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazole
CID 103476980
3-Methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-thiadiazole
CID 126954286
5-(2,2-Difluoroethoxy)-3-methyl-1,2,4-thiadiazole
CID 126954289

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-iodo-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazole (CID 103476981) is 5-iodo-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-iodo-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-iodo-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazole is FC(F)(F)COCc1nsc(I)n1.
What is the InChIKey of 5-iodo-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazole?
The InChIKey is PAAJFTSZXXPBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3IN2OS/c6-5(7,8)2-12-1-3-10-4(9)13-11-3/h1-2H2.
What are the key properties of 5-iodo-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazole?
5-iodo-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazole has a molecular weight of 324.07 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 103476981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).