1-[1-(azetidin-3-yl)triazol-4-yl]-3-ethylpentan-1-one

C12H20N4O — CID 116590705

IUPAC1-[1-(azetidin-3-yl)triazol-4-yl]-3-ethylpentan-1-one
SMILESCCC(CC)CC(=O)c1cn(C2CNC2)nn1
InChIInChI=1S/C12H20N4O/c1-3-9(4-2)5-12(17)11-8-16(15-14-11)10-6-13-7-10/h8-10,13H,3-7H2,1-2H3
InChIKeyZNKDLOQCCWDTRC-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.43
Rot. Bonds6

About 1-[1-(azetidin-3-yl)triazol-4-yl]-3-ethylpentan-1-one

1-[1-(azetidin-3-yl)triazol-4-yl]-3-ethylpentan-1-one (PubChem CID 116590705) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 1-[1-(azetidin-3-yl)triazol-4-yl]-3-ethylpentan-1-one.

Molecular Properties

Compound Name1-[1-(azetidin-3-yl)triazol-4-yl]-3-ethylpentan-1-one
PubChem CID116590705
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name1-[1-(azetidin-3-yl)triazol-4-yl]-3-ethylpentan-1-one
SMILESCCC(CC)CC(=O)c1cn(C2CNC2)nn1
InChIInChI=1S/C12H20N4O/c1-3-9(4-2)5-12(17)11-8-16(15-14-11)10-6-13-7-10/h8-10,13H,3-7H2,1-2H3
InChIKeyZNKDLOQCCWDTRC-UHFFFAOYSA-N
XLogP1.43
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(azetidin-3-yl)-N-pentan-3-yltriazole-4-carboxamide
CID 79316819
2-[[1-(azetidin-3-yl)triazole-4-carbonyl]-methylamino]butanoic acid
CID 79317005
1-[1-(azetidin-3-yl)triazol-4-yl]-4-ethylsulfonylbutan-1-one
CID 116590659
1-(azetidin-3-yl)-N-(4-methylhexan-2-yl)triazole-4-carboxamide
CID 79326360
1-(azetidin-3-yl)-N-ethoxytriazole-4-carboxamide
CID 79316945
methyl 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]acetate
CID 79317214
1-[1-(azetidin-3-yl)triazol-4-yl]-2,2-dimethylpropan-1-one
CID 116590690
1-(azetidin-3-yl)-N-[1-oxo-1-(propylamino)propan-2-yl]triazole-4-carboxamide
CID 79316363
1-(azetidin-3-yl)-N-[3-(butan-2-ylamino)-3-oxopropyl]triazole-4-carboxamide
CID 79319330
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4-fluorophenyl)ethanone
CID 116590597
1-(azetidin-3-yl)-N,N-bis(2-methoxyethyl)triazole-4-carboxamide
CID 79317057
1-[1-(azetidin-3-yl)triazol-4-yl]hex-5-en-1-one
CID 116590695

Frequently Asked Questions

What is the IUPAC name of 1-[1-(azetidin-3-yl)triazol-4-yl]-3-ethylpentan-1-one?
The IUPAC name of 1-[1-(azetidin-3-yl)triazol-4-yl]-3-ethylpentan-1-one (CID 116590705) is 1-[1-(azetidin-3-yl)triazol-4-yl]-3-ethylpentan-1-one.
What is the SMILES notation for 1-[1-(azetidin-3-yl)triazol-4-yl]-3-ethylpentan-1-one?
The canonical SMILES for 1-[1-(azetidin-3-yl)triazol-4-yl]-3-ethylpentan-1-one is CCC(CC)CC(=O)c1cn(C2CNC2)nn1.
What is the InChIKey of 1-[1-(azetidin-3-yl)triazol-4-yl]-3-ethylpentan-1-one?
The InChIKey is ZNKDLOQCCWDTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-3-9(4-2)5-12(17)11-8-16(15-14-11)10-6-13-7-10/h8-10,13H,3-7H2,1-2H3.
What are the key properties of 1-[1-(azetidin-3-yl)triazol-4-yl]-3-ethylpentan-1-one?
1-[1-(azetidin-3-yl)triazol-4-yl]-3-ethylpentan-1-one has a molecular weight of 236.32 g/mol, XLogP of 1.43, 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]-3-ethylpentan-1-one is sourced from PubChem (CID 116590705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).