3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one

C13H8F4N8O3 — CID 89105592

IUPAC3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one
SMILES[N-]=[N+]=NCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H8F4N8O3/c14-8-2-1-6(5-7(8)13(15,16)17)25-11(23-27-12(25)26)9-10(22-28-21-9)19-3-4-20-24-18/h1-2,5H,3-4H2,(H,19,22)
InChIKeyWRTDGJFDBWKRHB-UHFFFAOYSA-N
MW400.25 g/mol
LogP2.76
Rot. Bonds6

About 3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one

3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one (PubChem CID 89105592) has the molecular formula C13H8F4N8O3 and a molecular weight of 400.25 g/mol. Its IUPAC name is 3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one
PubChem CID89105592
Molecular FormulaC13H8F4N8O3
Molecular Weight400.25 g/mol
Exact Mass400.07
IUPAC Name3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one
SMILES[N-]=[N+]=NCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H8F4N8O3/c14-8-2-1-6(5-7(8)13(15,16)17)25-11(23-27-12(25)26)9-10(22-28-21-9)19-3-4-20-24-18/h1-2,5H,3-4H2,(H,19,22)
InChIKeyWRTDGJFDBWKRHB-UHFFFAOYSA-N
XLogP2.76
TPSA147.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.25
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one (CID 89105592) is 3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one is [N-]=[N+]=NCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one?
The InChIKey is WRTDGJFDBWKRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4N8O3/c14-8-2-1-6(5-7(8)13(15,16)17)25-11(23-27-12(25)26)9-10(22-28-21-9)19-3-4-20-24-18/h1-2,5H,3-4H2,(H,19,22).
What are the key properties of 3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one?
3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one has a molecular weight of 400.25 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 89105592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).