2-(4-azidophenyl)-5-butyl-1,3,4-oxadiazole

C12H13N5O — CID 169325370

IUPAC2-(4-azidophenyl)-5-butyl-1,3,4-oxadiazole
SMILESCCCCc1nnc(-c2ccc(N=[N+]=[N-])cc2)o1
InChIInChI=1S/C12H13N5O/c1-2-3-4-11-15-16-12(18-11)9-5-7-10(8-6-9)14-17-13/h5-8H,2-4H2,1H3
InChIKeyIGLBVQTVINNIFZ-UHFFFAOYSA-N
MW243.27 g/mol
LogP4.02
Rot. Bonds5

About 2-(4-azidophenyl)-5-butyl-1,3,4-oxadiazole

2-(4-azidophenyl)-5-butyl-1,3,4-oxadiazole (PubChem CID 169325370) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-(4-azidophenyl)-5-butyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-azidophenyl)-5-butyl-1,3,4-oxadiazole
PubChem CID169325370
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name2-(4-azidophenyl)-5-butyl-1,3,4-oxadiazole
SMILESCCCCc1nnc(-c2ccc(N=[N+]=[N-])cc2)o1
InChIInChI=1S/C12H13N5O/c1-2-3-4-11-15-16-12(18-11)9-5-7-10(8-6-9)14-17-13/h5-8H,2-4H2,1H3
InChIKeyIGLBVQTVINNIFZ-UHFFFAOYSA-N
XLogP4.02
TPSA87.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(4-azidophenyl)-5-butyl-1,3,4-oxadiazole?
The IUPAC name of 2-(4-azidophenyl)-5-butyl-1,3,4-oxadiazole (CID 169325370) is 2-(4-azidophenyl)-5-butyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-azidophenyl)-5-butyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-azidophenyl)-5-butyl-1,3,4-oxadiazole is CCCCc1nnc(-c2ccc(N=[N+]=[N-])cc2)o1.
What is the InChIKey of 2-(4-azidophenyl)-5-butyl-1,3,4-oxadiazole?
The InChIKey is IGLBVQTVINNIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c1-2-3-4-11-15-16-12(18-11)9-5-7-10(8-6-9)14-17-13/h5-8H,2-4H2,1H3.
What are the key properties of 2-(4-azidophenyl)-5-butyl-1,3,4-oxadiazole?
2-(4-azidophenyl)-5-butyl-1,3,4-oxadiazole has a molecular weight of 243.27 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azidophenyl)-5-butyl-1,3,4-oxadiazole is sourced from PubChem (CID 169325370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).