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

C13H9ClFN7O3 — CID 58941832

IUPAC3-[4-(3-azidopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILES[N-]=[N+]=NCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H9ClFN7O3/c14-8-6-7(3-4-9(8)15)22-12(20-24-13(22)23)11-10(18-25-19-11)2-1-5-17-21-16/h3-4,6H,1-2,5H2
InChIKeyOQXVMKFLPRTIBK-UHFFFAOYSA-N
MW365.71 g/mol
LogP2.91
Rot. Bonds6

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

3-[4-(3-azidopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one (PubChem CID 58941832) has the molecular formula C13H9ClFN7O3 and a molecular weight of 365.71 g/mol. Its IUPAC name is 3-[4-(3-azidopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(3-azidopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
PubChem CID58941832
Molecular FormulaC13H9ClFN7O3
Molecular Weight365.71 g/mol
Exact Mass365.04
IUPAC Name3-[4-(3-azidopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILES[N-]=[N+]=NCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H9ClFN7O3/c14-8-6-7(3-4-9(8)15)22-12(20-24-13(22)23)11-10(18-25-19-11)2-1-5-17-21-16/h3-4,6H,1-2,5H2
InChIKeyOQXVMKFLPRTIBK-UHFFFAOYSA-N
XLogP2.91
TPSA135.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.71
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(3-azidopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(3-azidopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one (CID 58941832) is 3-[4-(3-azidopropyl)-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-(3-azidopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(3-azidopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one is [N-]=[N+]=NCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[4-(3-azidopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The InChIKey is OQXVMKFLPRTIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN7O3/c14-8-6-7(3-4-9(8)15)22-12(20-24-13(22)23)11-10(18-25-19-11)2-1-5-17-21-16/h3-4,6H,1-2,5H2.
What are the key properties of 3-[4-(3-azidopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
3-[4-(3-azidopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one has a molecular weight of 365.71 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-azidopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 58941832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).