3-methyl-5-pentyl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

C10H15F3N2O3 — CID 175989950

IUPAC3-methyl-5-pentyl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCCCCCc1nc(C)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H14N2O.C2HF3O2/c1-3-4-5-6-8-9-7(2)10-11-8;3-2(4,5)1(6)7/h3-6H2,1-2H3;(H,6,7)
InChIKeyRMIOELNEFRDWMI-UHFFFAOYSA-N
MW268.23 g/mol
LogP2.74
Rot. Bonds4

About 3-methyl-5-pentyl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

3-methyl-5-pentyl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 175989950) has the molecular formula C10H15F3N2O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is 3-methyl-5-pentyl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methyl-5-pentyl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID175989950
Molecular FormulaC10H15F3N2O3
Molecular Weight268.23 g/mol
Exact Mass268.10
IUPAC Name3-methyl-5-pentyl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCCCCCc1nc(C)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H14N2O.C2HF3O2/c1-3-4-5-6-8-9-7(2)10-11-8;3-2(4,5)1(6)7/h3-6H2,1-2H3;(H,6,7)
InChIKeyRMIOELNEFRDWMI-UHFFFAOYSA-N
XLogP2.74
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-5-pentyl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid 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-methyl-5-pentyl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methyl-5-pentyl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 175989950) is 3-methyl-5-pentyl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methyl-5-pentyl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methyl-5-pentyl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is CCCCCc1nc(C)no1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-5-pentyl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is RMIOELNEFRDWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O.C2HF3O2/c1-3-4-5-6-8-9-7(2)10-11-8;3-2(4,5)1(6)7/h3-6H2,1-2H3;(H,6,7).
What are the key properties of 3-methyl-5-pentyl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
3-methyl-5-pentyl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 268.23 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-pentyl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175989950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).