3-[4-(2-azidoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one

C12H7ClFN7O3 — CID 58941796

IUPAC3-[4-(2-azidoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILES[N-]=[N+]=NCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H7ClFN7O3/c13-7-5-6(1-2-8(7)14)21-11(19-23-12(21)22)10-9(17-24-18-10)3-4-16-20-15/h1-2,5H,3-4H2
InChIKeyYIZOTQCLVZBVBM-UHFFFAOYSA-N
MW351.69 g/mol
LogP2.52
Rot. Bonds5

About 3-[4-(2-azidoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one

3-[4-(2-azidoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one (PubChem CID 58941796) has the molecular formula C12H7ClFN7O3 and a molecular weight of 351.69 g/mol. Its IUPAC name is 3-[4-(2-azidoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(2-azidoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
PubChem CID58941796
Molecular FormulaC12H7ClFN7O3
Molecular Weight351.69 g/mol
Exact Mass351.03
IUPAC Name3-[4-(2-azidoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILES[N-]=[N+]=NCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H7ClFN7O3/c13-7-5-6(1-2-8(7)14)21-11(19-23-12(21)22)10-9(17-24-18-10)3-4-16-20-15/h1-2,5H,3-4H2
InChIKeyYIZOTQCLVZBVBM-UHFFFAOYSA-N
XLogP2.52
TPSA135.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.69
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-azidoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(2-azidoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one (CID 58941796) is 3-[4-(2-azidoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(2-azidoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(2-azidoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one is [N-]=[N+]=NCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[4-(2-azidoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The InChIKey is YIZOTQCLVZBVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFN7O3/c13-7-5-6(1-2-8(7)14)21-11(19-23-12(21)22)10-9(17-24-18-10)3-4-16-20-15/h1-2,5H,3-4H2.
What are the key properties of 3-[4-(2-azidoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
3-[4-(2-azidoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one has a molecular weight of 351.69 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-azidoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 58941796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).