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

C9H14F3N3OS — CID 65274037

IUPAC3-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(NCCOCC(F)(F)F)n1
InChIInChI=1S/C9H14F3N3OS/c1-2-3-7-14-8(17-15-7)13-4-5-16-6-9(10,11)12/h2-6H2,1H3,(H,13,14,15)
InChIKeyJIUNVAGHEIJCKI-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.48
Rot. Bonds7

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

3-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine (PubChem CID 65274037) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is 3-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
PubChem CID65274037
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC Name3-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(NCCOCC(F)(F)F)n1
InChIInChI=1S/C9H14F3N3OS/c1-2-3-7-14-8(17-15-7)13-4-5-16-6-9(10,11)12/h2-6H2,1H3,(H,13,14,15)
InChIKeyJIUNVAGHEIJCKI-UHFFFAOYSA-N
XLogP2.48
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of 3-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine (CID 65274037) is 3-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine is CCCc1nsc(NCCOCC(F)(F)F)n1.
What is the InChIKey of 3-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is JIUNVAGHEIJCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-2-3-7-14-8(17-15-7)13-4-5-16-6-9(10,11)12/h2-6H2,1H3,(H,13,14,15).
What are the key properties of 3-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine?
3-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 269.29 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65274037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).