3-(azidomethyl)-5-tert-butyl-1,2,4-oxadiazole

C7H11N5O — CID 61372910

IUPAC3-(azidomethyl)-5-tert-butyl-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(CN=[N+]=[N-])no1
InChIInChI=1S/C7H11N5O/c1-7(2,3)6-10-5(11-13-6)4-9-12-8/h4H2,1-3H3
InChIKeyMJVNPCAHHGTUSZ-UHFFFAOYSA-N
MW181.20 g/mol
LogP2.18
Rot. Bonds2

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

3-(azidomethyl)-5-tert-butyl-1,2,4-oxadiazole (PubChem CID 61372910) has the molecular formula C7H11N5O and a molecular weight of 181.20 g/mol. Its IUPAC name is 3-(azidomethyl)-5-tert-butyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(azidomethyl)-5-tert-butyl-1,2,4-oxadiazole
PubChem CID61372910
Molecular FormulaC7H11N5O
Molecular Weight181.20 g/mol
Exact Mass181.10
IUPAC Name3-(azidomethyl)-5-tert-butyl-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(CN=[N+]=[N-])no1
InChIInChI=1S/C7H11N5O/c1-7(2,3)6-10-5(11-13-6)4-9-12-8/h4H2,1-3H3
InChIKeyMJVNPCAHHGTUSZ-UHFFFAOYSA-N
XLogP2.18
TPSA87.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 52.18
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 3-(azidomethyl)-5-tert-butyl-1,2,4-oxadiazole?
The IUPAC name of 3-(azidomethyl)-5-tert-butyl-1,2,4-oxadiazole (CID 61372910) is 3-(azidomethyl)-5-tert-butyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(azidomethyl)-5-tert-butyl-1,2,4-oxadiazole?
The canonical SMILES for 3-(azidomethyl)-5-tert-butyl-1,2,4-oxadiazole is CC(C)(C)c1nc(CN=[N+]=[N-])no1.
What is the InChIKey of 3-(azidomethyl)-5-tert-butyl-1,2,4-oxadiazole?
The InChIKey is MJVNPCAHHGTUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O/c1-7(2,3)6-10-5(11-13-6)4-9-12-8/h4H2,1-3H3.
What are the key properties of 3-(azidomethyl)-5-tert-butyl-1,2,4-oxadiazole?
3-(azidomethyl)-5-tert-butyl-1,2,4-oxadiazole has a molecular weight of 181.20 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethyl)-5-tert-butyl-1,2,4-oxadiazole is sourced from PubChem (CID 61372910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).