3-ethyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine

C8H12F3N3S — CID 79839998

IUPAC3-ethyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(NCCCC(F)(F)F)n1
InChIInChI=1S/C8H12F3N3S/c1-2-6-13-7(15-14-6)12-5-3-4-8(9,10)11/h2-5H2,1H3,(H,12,13,14)
InChIKeyXCJOUENPNHJCET-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.85
Rot. Bonds5

About 3-ethyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine

3-ethyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine (PubChem CID 79839998) has the molecular formula C8H12F3N3S and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-ethyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-ethyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine
PubChem CID79839998
Molecular FormulaC8H12F3N3S
Molecular Weight239.27 g/mol
Exact Mass239.07
IUPAC Name3-ethyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(NCCCC(F)(F)F)n1
InChIInChI=1S/C8H12F3N3S/c1-2-6-13-7(15-14-6)12-5-3-4-8(9,10)11/h2-5H2,1H3,(H,12,13,14)
InChIKeyXCJOUENPNHJCET-UHFFFAOYSA-N
XLogP2.85
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-ethyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-ethyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine (CID 79839998) is 3-ethyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-ethyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-ethyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine is CCc1nsc(NCCCC(F)(F)F)n1.
What is the InChIKey of 3-ethyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is XCJOUENPNHJCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S/c1-2-6-13-7(15-14-6)12-5-3-4-8(9,10)11/h2-5H2,1H3,(H,12,13,14).
What are the key properties of 3-ethyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine?
3-ethyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 239.27 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 79839998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).