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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Related Compounds

2-(4-methylphenyl)-5-nonyl-1,3,4-oxadiazole
CID 102384865
[[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]methylideneamino]urea
CID 168533869
2-phenyl-5-propyl-1,3,4-oxadiazole
CID 14949000
N-[2-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 55044206
2-[[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574815
N-[2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 55044396
N-methyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]butan-1-amine
CID 110653712
2-amino-4-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395723
2-(4-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole
CID 15868581
2-(4-tert-butylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 39364415
3-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 63195140
2-(4-butylphenyl)-5-[3-[5-(4-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 59935127

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).