3-(2-azidoethyl)-5-propan-2-yl-1,2,4-oxadiazole

C7H11N5O — CID 165151786

IUPAC3-(2-azidoethyl)-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(CCN=[N+]=[N-])no1
InChIInChI=1S/C7H11N5O/c1-5(2)7-10-6(11-13-7)3-4-9-12-8/h5H,3-4H2,1-2H3
InChIKeyKBNHNAUGYQZNHA-UHFFFAOYSA-N
MW181.20 g/mol
LogP2.05
Rot. Bonds4

About 3-(2-azidoethyl)-5-propan-2-yl-1,2,4-oxadiazole

3-(2-azidoethyl)-5-propan-2-yl-1,2,4-oxadiazole (PubChem CID 165151786) has the molecular formula C7H11N5O and a molecular weight of 181.20 g/mol. Its IUPAC name is 3-(2-azidoethyl)-5-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-azidoethyl)-5-propan-2-yl-1,2,4-oxadiazole
PubChem CID165151786
Molecular FormulaC7H11N5O
Molecular Weight181.20 g/mol
Exact Mass181.10
IUPAC Name3-(2-azidoethyl)-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(CCN=[N+]=[N-])no1
InChIInChI=1S/C7H11N5O/c1-5(2)7-10-6(11-13-7)3-4-9-12-8/h5H,3-4H2,1-2H3
InChIKeyKBNHNAUGYQZNHA-UHFFFAOYSA-N
XLogP2.05
TPSA87.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 52.05
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

3-butyl-5-propan-2-yl-1,2,4-oxadiazole
CID 123624408
5-(azidomethyl)-3-propyl-1,2,4-oxadiazole
CID 61374395
3-(azidomethyl)-5-tert-butyl-1,2,4-oxadiazole
CID 61372910
3-chloro-5-propan-2-yl-1,2,4-oxadiazole
CID 51000283
3-[4-(2-azidoethyl)phenyl]-5-methyl-1,2,4-oxadiazole
CID 59667659
1-(3-propyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 43670441
3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]propan-1-amine
CID 62342821
2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylamino]acetic acid
CID 61497413
(2S)-N-methyl-2-(methylamino)-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]propanamide
CID 91840785
2-(3-propyl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 119027578
2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 82471879
5-propan-2-yl-3-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 63362147

Frequently Asked Questions

What is the IUPAC name of 3-(2-azidoethyl)-5-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-(2-azidoethyl)-5-propan-2-yl-1,2,4-oxadiazole (CID 165151786) is 3-(2-azidoethyl)-5-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-azidoethyl)-5-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-azidoethyl)-5-propan-2-yl-1,2,4-oxadiazole is CC(C)c1nc(CCN=[N+]=[N-])no1.
What is the InChIKey of 3-(2-azidoethyl)-5-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is KBNHNAUGYQZNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O/c1-5(2)7-10-6(11-13-7)3-4-9-12-8/h5H,3-4H2,1-2H3.
What are the key properties of 3-(2-azidoethyl)-5-propan-2-yl-1,2,4-oxadiazole?
3-(2-azidoethyl)-5-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 181.20 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azidoethyl)-5-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 165151786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).