3-[3-(triazol-1-ylmethyl)azetidin-1-yl]azepan-2-one

C12H19N5O — CID 126856843

IUPAC3-[3-(triazol-1-ylmethyl)azetidin-1-yl]azepan-2-one
SMILESO=C1NCCCCC1N1CC(Cn2ccnn2)C1
InChIInChI=1S/C12H19N5O/c18-12-11(3-1-2-4-13-12)16-7-10(8-16)9-17-6-5-14-15-17/h5-6,10-11H,1-4,7-9H2,(H,13,18)
InChIKeyYTWJXJCDDNUKGE-UHFFFAOYSA-N
MW249.32 g/mol
LogP-0.12
Rot. Bonds3

About 3-[3-(triazol-1-ylmethyl)azetidin-1-yl]azepan-2-one

3-[3-(triazol-1-ylmethyl)azetidin-1-yl]azepan-2-one (PubChem CID 126856843) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 3-[3-(triazol-1-ylmethyl)azetidin-1-yl]azepan-2-one.

Molecular Properties

Compound Name3-[3-(triazol-1-ylmethyl)azetidin-1-yl]azepan-2-one
PubChem CID126856843
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name3-[3-(triazol-1-ylmethyl)azetidin-1-yl]azepan-2-one
SMILESO=C1NCCCCC1N1CC(Cn2ccnn2)C1
InChIInChI=1S/C12H19N5O/c18-12-11(3-1-2-4-13-12)16-7-10(8-16)9-17-6-5-14-15-17/h5-6,10-11H,1-4,7-9H2,(H,13,18)
InChIKeyYTWJXJCDDNUKGE-UHFFFAOYSA-N
XLogP-0.12
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidin-1-yl]azepan-2-one
CID 126927955
3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]azepan-2-one
CID 102682962
3-(azocan-1-yl)piperidin-2-one
CID 90761480
1-[[(2R)-pyrrolidin-2-yl]methyl]triazole
CID 98042437
4-[3-(triazol-1-ylmethyl)azetidin-1-yl]pyridine
CID 126856842
3-[3-(methylamino)pyrrolidin-1-yl]azepan-2-one
CID 115300701
oxolan-2-yl-[3-(triazol-1-ylmethyl)azetidin-1-yl]methanone
CID 126857923
(8S,20S)-1,4,10,14,18-pentazatricyclo[18.3.0.04,8]tricosane-9,19-dione
CID 11450995
3-(3-methyl-4-oxopiperidin-1-yl)azepan-2-one
CID 114500316
(3S)-3-[(3S)-3-hydroxypiperidin-1-yl]piperidin-2-one
CID 129349004
(3R)-3-[(3S)-3-hydroxypiperidin-1-yl]piperidin-2-one
CID 129349003
3-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]azepan-2-one
CID 126893583

Frequently Asked Questions

What is the IUPAC name of 3-[3-(triazol-1-ylmethyl)azetidin-1-yl]azepan-2-one?
The IUPAC name of 3-[3-(triazol-1-ylmethyl)azetidin-1-yl]azepan-2-one (CID 126856843) is 3-[3-(triazol-1-ylmethyl)azetidin-1-yl]azepan-2-one.
What is the SMILES notation for 3-[3-(triazol-1-ylmethyl)azetidin-1-yl]azepan-2-one?
The canonical SMILES for 3-[3-(triazol-1-ylmethyl)azetidin-1-yl]azepan-2-one is O=C1NCCCCC1N1CC(Cn2ccnn2)C1.
What is the InChIKey of 3-[3-(triazol-1-ylmethyl)azetidin-1-yl]azepan-2-one?
The InChIKey is YTWJXJCDDNUKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c18-12-11(3-1-2-4-13-12)16-7-10(8-16)9-17-6-5-14-15-17/h5-6,10-11H,1-4,7-9H2,(H,13,18).
What are the key properties of 3-[3-(triazol-1-ylmethyl)azetidin-1-yl]azepan-2-one?
3-[3-(triazol-1-ylmethyl)azetidin-1-yl]azepan-2-one has a molecular weight of 249.32 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(triazol-1-ylmethyl)azetidin-1-yl]azepan-2-one is sourced from PubChem (CID 126856843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).