1-[1-(azetidin-3-yl)triazol-4-yl]hex-5-en-1-one

C11H16N4O — CID 116590695

IUPAC1-[1-(azetidin-3-yl)triazol-4-yl]hex-5-en-1-one
SMILESC=CCCCC(=O)c1cn(C2CNC2)nn1
InChIInChI=1S/C11H16N4O/c1-2-3-4-5-11(16)10-8-15(14-13-10)9-6-12-7-9/h2,8-9,12H,1,3-7H2
InChIKeyDVVUXJJGCPMDOP-UHFFFAOYSA-N
MW220.28 g/mol
LogP0.96
Rot. Bonds6

About 1-[1-(azetidin-3-yl)triazol-4-yl]hex-5-en-1-one

1-[1-(azetidin-3-yl)triazol-4-yl]hex-5-en-1-one (PubChem CID 116590695) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 1-[1-(azetidin-3-yl)triazol-4-yl]hex-5-en-1-one.

Molecular Properties

Compound Name1-[1-(azetidin-3-yl)triazol-4-yl]hex-5-en-1-one
PubChem CID116590695
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name1-[1-(azetidin-3-yl)triazol-4-yl]hex-5-en-1-one
SMILESC=CCCCC(=O)c1cn(C2CNC2)nn1
InChIInChI=1S/C11H16N4O/c1-2-3-4-5-11(16)10-8-15(14-13-10)9-6-12-7-9/h2,8-9,12H,1,3-7H2
InChIKeyDVVUXJJGCPMDOP-UHFFFAOYSA-N
XLogP0.96
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[1-(azetidin-3-yl)triazol-4-yl]-4-ethylsulfonylbutan-1-one
CID 116590659
1-[1-(azetidin-3-yl)triazol-4-yl]-3-(4-methoxyphenyl)propan-1-one
CID 116590562
1-[1-(azetidin-3-yl)triazol-4-yl]-3-ethylpentan-1-one
CID 116590705
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4-fluorophenyl)ethanone
CID 116590597
N-but-3-enyl-1-piperidin-4-yltriazole-4-carboxamide
CID 113465689
1-[1-(azetidin-3-yl)triazol-4-yl]-2,2-dimethylpropan-1-one
CID 116590690
1-[1-(azetidin-3-yl)triazol-4-yl]-2-thiophen-3-ylethanone
CID 116590713
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(1,3-thiazol-5-yl)ethanone
CID 116590674
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(3,4-difluorophenyl)ethanone
CID 116590732
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2,4-difluorophenyl)ethanone
CID 116590710
1-(azetidin-3-yl)-N-(3-methoxypropyl)triazole-4-carboxamide
CID 79316040
1-(azetidin-3-yl)-N-(3-hydroxypropyl)-N-methyltriazole-4-carboxamide
CID 114230177

Frequently Asked Questions

What is the IUPAC name of 1-[1-(azetidin-3-yl)triazol-4-yl]hex-5-en-1-one?
The IUPAC name of 1-[1-(azetidin-3-yl)triazol-4-yl]hex-5-en-1-one (CID 116590695) is 1-[1-(azetidin-3-yl)triazol-4-yl]hex-5-en-1-one.
What is the SMILES notation for 1-[1-(azetidin-3-yl)triazol-4-yl]hex-5-en-1-one?
The canonical SMILES for 1-[1-(azetidin-3-yl)triazol-4-yl]hex-5-en-1-one is C=CCCCC(=O)c1cn(C2CNC2)nn1.
What is the InChIKey of 1-[1-(azetidin-3-yl)triazol-4-yl]hex-5-en-1-one?
The InChIKey is DVVUXJJGCPMDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-2-3-4-5-11(16)10-8-15(14-13-10)9-6-12-7-9/h2,8-9,12H,1,3-7H2.
What are the key properties of 1-[1-(azetidin-3-yl)triazol-4-yl]hex-5-en-1-one?
1-[1-(azetidin-3-yl)triazol-4-yl]hex-5-en-1-one has a molecular weight of 220.28 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(azetidin-3-yl)triazol-4-yl]hex-5-en-1-one is sourced from PubChem (CID 116590695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).