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

C8H12F3N3S — CID 104854524

IUPAC3-ethyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(NC(C)CC(F)(F)F)n1
InChIInChI=1S/C8H12F3N3S/c1-3-6-13-7(15-14-6)12-5(2)4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyWEQGYAPOOJIBNP-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.85
Rot. Bonds4

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

3-ethyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine (PubChem CID 104854524) has the molecular formula C8H12F3N3S and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-ethyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-ethyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine
PubChem CID104854524
Molecular FormulaC8H12F3N3S
Molecular Weight239.27 g/mol
Exact Mass239.07
IUPAC Name3-ethyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(NC(C)CC(F)(F)F)n1
InChIInChI=1S/C8H12F3N3S/c1-3-6-13-7(15-14-6)12-5(2)4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyWEQGYAPOOJIBNP-UHFFFAOYSA-N
XLogP2.85
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-ethyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine (CID 104854524) is 3-ethyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-ethyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-ethyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine is CCc1nsc(NC(C)CC(F)(F)F)n1.
What is the InChIKey of 3-ethyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine?
The InChIKey is WEQGYAPOOJIBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S/c1-3-6-13-7(15-14-6)12-5(2)4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,13,14).
What are the key properties of 3-ethyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine?
3-ethyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine has a molecular weight of 239.27 g/mol, XLogP of 2.85, 4 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-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 104854524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).