N-(2-methoxyethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine

C8H12F3N3O2S — CID 103476995

IUPACN-(2-methoxyethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCNc1nc(COCC(F)(F)F)ns1
InChIInChI=1S/C8H12F3N3O2S/c1-15-3-2-12-7-13-6(14-17-7)4-16-5-8(9,10)11/h2-5H2,1H3,(H,12,13,14)
InChIKeyGCBHLTXQPYWJOH-UHFFFAOYSA-N
MW271.26 g/mol
LogP1.68
Rot. Bonds7

About N-(2-methoxyethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine

N-(2-methoxyethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 103476995) has the molecular formula C8H12F3N3O2S and a molecular weight of 271.26 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine
PubChem CID103476995
Molecular FormulaC8H12F3N3O2S
Molecular Weight271.26 g/mol
Exact Mass271.06
IUPAC NameN-(2-methoxyethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCNc1nc(COCC(F)(F)F)ns1
InChIInChI=1S/C8H12F3N3O2S/c1-15-3-2-12-7-13-6(14-17-7)4-16-5-8(9,10)11/h2-5H2,1H3,(H,12,13,14)
InChIKeyGCBHLTXQPYWJOH-UHFFFAOYSA-N
XLogP1.68
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-methoxyethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine (CID 103476995) is N-(2-methoxyethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-methoxyethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-methoxyethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine is COCCNc1nc(COCC(F)(F)F)ns1.
What is the InChIKey of N-(2-methoxyethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is GCBHLTXQPYWJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O2S/c1-15-3-2-12-7-13-6(14-17-7)4-16-5-8(9,10)11/h2-5H2,1H3,(H,12,13,14).
What are the key properties of N-(2-methoxyethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine?
N-(2-methoxyethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 271.26 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 103476995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).