3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine

C6H8F3N3OS — CID 103146581

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
SMILESNc1nc(CCOCC(F)(F)F)ns1
InChIInChI=1S/C6H8F3N3OS/c7-6(8,9)3-13-2-1-4-11-5(10)14-12-4/h1-3H2,(H2,10,11,12)
InChIKeyLTVBSCFAOHYFAO-UHFFFAOYSA-N
MW227.21 g/mol
LogP1.24
Rot. Bonds4

About 3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine

3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine (PubChem CID 103146581) has the molecular formula C6H8F3N3OS and a molecular weight of 227.21 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
PubChem CID103146581
Molecular FormulaC6H8F3N3OS
Molecular Weight227.21 g/mol
Exact Mass227.03
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
SMILESNc1nc(CCOCC(F)(F)F)ns1
InChIInChI=1S/C6H8F3N3OS/c7-6(8,9)3-13-2-1-4-11-5(10)14-12-4/h1-3H2,(H2,10,11,12)
InChIKeyLTVBSCFAOHYFAO-UHFFFAOYSA-N
XLogP1.24
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Methoxyethyl)-1,2,4-thiadiazol-5-amine
CID 61412549
3-(2,2,2-Trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 61392887
3-[2-(2,2-Difluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 103146580
5-Chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole
CID 103151207
5-Chloro-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-thiadiazole
CID 103151208
5-Bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole
CID 103151209
5-Bromo-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-thiadiazole
CID 103151210
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
N-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 103151213
3-[2-(2,2-difluoroethoxy)ethyl]-N-methyl-1,2,4-thiadiazol-5-amine
CID 103151214
N-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 103151215

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine (CID 103146581) is 3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine is Nc1nc(CCOCC(F)(F)F)ns1.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is LTVBSCFAOHYFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3OS/c7-6(8,9)3-13-2-1-4-11-5(10)14-12-4/h1-3H2,(H2,10,11,12).
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine?
3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 227.21 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 103146581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).