3-ethylsulfanyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine

C8H12F3N3OS — CID 116504502

IUPAC3-ethylsulfanyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCCSCCC(N)c1noc(C(F)(F)F)n1
InChIInChI=1S/C8H12F3N3OS/c1-2-16-4-3-5(12)6-13-7(15-14-6)8(9,10)11/h5H,2-4,12H2,1H3
InChIKeyNWNMMHTZBGCGBR-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.23
Rot. Bonds5

About 3-ethylsulfanyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine

3-ethylsulfanyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 116504502) has the molecular formula C8H12F3N3OS and a molecular weight of 255.26 g/mol. Its IUPAC name is 3-ethylsulfanyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-ethylsulfanyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID116504502
Molecular FormulaC8H12F3N3OS
Molecular Weight255.26 g/mol
Exact Mass255.07
IUPAC Name3-ethylsulfanyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCCSCCC(N)c1noc(C(F)(F)F)n1
InChIInChI=1S/C8H12F3N3OS/c1-2-16-4-3-5(12)6-13-7(15-14-6)8(9,10)11/h5H,2-4,12H2,1H3
InChIKeyNWNMMHTZBGCGBR-UHFFFAOYSA-N
XLogP2.23
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-ethylsulfanyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of 3-ethylsulfanyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 116504502) is 3-ethylsulfanyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for 3-ethylsulfanyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for 3-ethylsulfanyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is CCSCCC(N)c1noc(C(F)(F)F)n1.
What is the InChIKey of 3-ethylsulfanyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is NWNMMHTZBGCGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3OS/c1-2-16-4-3-5(12)6-13-7(15-14-6)8(9,10)11/h5H,2-4,12H2,1H3.
What are the key properties of 3-ethylsulfanyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
3-ethylsulfanyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 255.26 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 116504502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).