5-propan-2-yl-N-[(2,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine

C12H12F3N3O — CID 75483600

IUPAC5-propan-2-yl-N-[(2,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)c1nnc(NCc2cc(F)c(F)cc2F)o1
InChIInChI=1S/C12H12F3N3O/c1-6(2)11-17-18-12(19-11)16-5-7-3-9(14)10(15)4-8(7)13/h3-4,6H,5H2,1-2H3,(H,16,18)
InChIKeyXUWAZBFPFDXEHH-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.22
Rot. Bonds4

About 5-propan-2-yl-N-[(2,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine

5-propan-2-yl-N-[(2,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 75483600) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 5-propan-2-yl-N-[(2,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-propan-2-yl-N-[(2,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
PubChem CID75483600
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name5-propan-2-yl-N-[(2,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)c1nnc(NCc2cc(F)c(F)cc2F)o1
InChIInChI=1S/C12H12F3N3O/c1-6(2)11-17-18-12(19-11)16-5-7-3-9(14)10(15)4-8(7)13/h3-4,6H,5H2,1-2H3,(H,16,18)
InChIKeyXUWAZBFPFDXEHH-UHFFFAOYSA-N
XLogP3.22
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5-propan-2-yl-N-[(2,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-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 5-propan-2-yl-N-[(2,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-propan-2-yl-N-[(2,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine (CID 75483600) is 5-propan-2-yl-N-[(2,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-propan-2-yl-N-[(2,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-propan-2-yl-N-[(2,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine is CC(C)c1nnc(NCc2cc(F)c(F)cc2F)o1.
What is the InChIKey of 5-propan-2-yl-N-[(2,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is XUWAZBFPFDXEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-6(2)11-17-18-12(19-11)16-5-7-3-9(14)10(15)4-8(7)13/h3-4,6H,5H2,1-2H3,(H,16,18).
What are the key properties of 5-propan-2-yl-N-[(2,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine?
5-propan-2-yl-N-[(2,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 271.24 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-N-[(2,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 75483600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).