3-[2-[1-(azidomethyl)triazol-4-yl]ethyl]octan-2-one

C13H22N6O — CID 58003207

IUPAC3-[2-[1-(azidomethyl)triazol-4-yl]ethyl]octan-2-one
SMILESCCCCCC(CCc1cn(CN=[N+]=[N-])nn1)C(C)=O
InChIInChI=1S/C13H22N6O/c1-3-4-5-6-12(11(2)20)7-8-13-9-19(18-16-13)10-15-17-14/h9,12H,3-8,10H2,1-2H3
InChIKeyRGSQLPKVAHCJJU-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.26
Rot. Bonds10

About 3-[2-[1-(azidomethyl)triazol-4-yl]ethyl]octan-2-one

3-[2-[1-(azidomethyl)triazol-4-yl]ethyl]octan-2-one (PubChem CID 58003207) has the molecular formula C13H22N6O and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-[2-[1-(azidomethyl)triazol-4-yl]ethyl]octan-2-one.

Molecular Properties

Compound Name3-[2-[1-(azidomethyl)triazol-4-yl]ethyl]octan-2-one
PubChem CID58003207
Molecular FormulaC13H22N6O
Molecular Weight278.36 g/mol
Exact Mass278.19
IUPAC Name3-[2-[1-(azidomethyl)triazol-4-yl]ethyl]octan-2-one
SMILESCCCCCC(CCc1cn(CN=[N+]=[N-])nn1)C(C)=O
InChIInChI=1S/C13H22N6O/c1-3-4-5-6-12(11(2)20)7-8-13-9-19(18-16-13)10-15-17-14/h9,12H,3-8,10H2,1-2H3
InChIKeyRGSQLPKVAHCJJU-UHFFFAOYSA-N
XLogP3.26
TPSA96.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-[1-(azidomethyl)triazol-4-yl]ethyl]octan-2-one?
The IUPAC name of 3-[2-[1-(azidomethyl)triazol-4-yl]ethyl]octan-2-one (CID 58003207) is 3-[2-[1-(azidomethyl)triazol-4-yl]ethyl]octan-2-one.
What is the SMILES notation for 3-[2-[1-(azidomethyl)triazol-4-yl]ethyl]octan-2-one?
The canonical SMILES for 3-[2-[1-(azidomethyl)triazol-4-yl]ethyl]octan-2-one is CCCCCC(CCc1cn(CN=[N+]=[N-])nn1)C(C)=O.
What is the InChIKey of 3-[2-[1-(azidomethyl)triazol-4-yl]ethyl]octan-2-one?
The InChIKey is RGSQLPKVAHCJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O/c1-3-4-5-6-12(11(2)20)7-8-13-9-19(18-16-13)10-15-17-14/h9,12H,3-8,10H2,1-2H3.
What are the key properties of 3-[2-[1-(azidomethyl)triazol-4-yl]ethyl]octan-2-one?
3-[2-[1-(azidomethyl)triazol-4-yl]ethyl]octan-2-one has a molecular weight of 278.36 g/mol, XLogP of 3.26, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(azidomethyl)triazol-4-yl]ethyl]octan-2-one is sourced from PubChem (CID 58003207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).