2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

C8H12F3N3OS — CID 106417193

IUPAC2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESCc1noc(CCNCCSC(F)(F)F)n1
InChIInChI=1S/C8H12F3N3OS/c1-6-13-7(15-14-6)2-3-12-4-5-16-8(9,10)11/h12H,2-5H2,1H3
InChIKeyXCOAPUGISBRNOD-UHFFFAOYSA-N
MW255.26 g/mol
LogP1.76
Rot. Bonds6

About 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (PubChem CID 106417193) has the molecular formula C8H12F3N3OS and a molecular weight of 255.26 g/mol. Its IUPAC name is 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.

Molecular Properties

Compound Name2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
PubChem CID106417193
Molecular FormulaC8H12F3N3OS
Molecular Weight255.26 g/mol
Exact Mass255.07
IUPAC Name2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESCc1noc(CCNCCSC(F)(F)F)n1
InChIInChI=1S/C8H12F3N3OS/c1-6-13-7(15-14-6)2-3-12-4-5-16-8(9,10)11/h12H,2-5H2,1H3
InChIKeyXCOAPUGISBRNOD-UHFFFAOYSA-N
XLogP1.76
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 51.76
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 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The IUPAC name of 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (CID 106417193) is 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.
What is the SMILES notation for 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The canonical SMILES for 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is Cc1noc(CCNCCSC(F)(F)F)n1.
What is the InChIKey of 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The InChIKey is XCOAPUGISBRNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3OS/c1-6-13-7(15-14-6)2-3-12-4-5-16-8(9,10)11/h12H,2-5H2,1H3.
What are the key properties of 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine has a molecular weight of 255.26 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is sourced from PubChem (CID 106417193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).