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

C9H14F3N3S — CID 115486622

IUPAC3-ethyl-N-(5,5,5-trifluoropentyl)-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(NCCCCC(F)(F)F)n1
InChIInChI=1S/C9H14F3N3S/c1-2-7-14-8(16-15-7)13-6-4-3-5-9(10,11)12/h2-6H2,1H3,(H,13,14,15)
InChIKeyOIRBVRYGWHEDML-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.24
Rot. Bonds6

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

3-ethyl-N-(5,5,5-trifluoropentyl)-1,2,4-thiadiazol-5-amine (PubChem CID 115486622) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is 3-ethyl-N-(5,5,5-trifluoropentyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-ethyl-N-(5,5,5-trifluoropentyl)-1,2,4-thiadiazol-5-amine
PubChem CID115486622
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC Name3-ethyl-N-(5,5,5-trifluoropentyl)-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(NCCCCC(F)(F)F)n1
InChIInChI=1S/C9H14F3N3S/c1-2-7-14-8(16-15-7)13-6-4-3-5-9(10,11)12/h2-6H2,1H3,(H,13,14,15)
InChIKeyOIRBVRYGWHEDML-UHFFFAOYSA-N
XLogP3.24
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.24
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-(5,5,5-trifluoropentyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-ethyl-N-(5,5,5-trifluoropentyl)-1,2,4-thiadiazol-5-amine (CID 115486622) is 3-ethyl-N-(5,5,5-trifluoropentyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-ethyl-N-(5,5,5-trifluoropentyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-ethyl-N-(5,5,5-trifluoropentyl)-1,2,4-thiadiazol-5-amine is CCc1nsc(NCCCCC(F)(F)F)n1.
What is the InChIKey of 3-ethyl-N-(5,5,5-trifluoropentyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is OIRBVRYGWHEDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-2-7-14-8(16-15-7)13-6-4-3-5-9(10,11)12/h2-6H2,1H3,(H,13,14,15).
What are the key properties of 3-ethyl-N-(5,5,5-trifluoropentyl)-1,2,4-thiadiazol-5-amine?
3-ethyl-N-(5,5,5-trifluoropentyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 253.29 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(5,5,5-trifluoropentyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 115486622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).