3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]azepan-2-one

C11H19N5O2 — CID 66268661

IUPAC3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1cn(CCO)nn1
InChIInChI=1S/C11H19N5O2/c17-6-5-16-8-9(14-15-16)7-13-10-3-1-2-4-12-11(10)18/h8,10,13,17H,1-7H2,(H,12,18)
InChIKeyHPZCGJHCKIJSFT-UHFFFAOYSA-N
MW253.31 g/mol
LogP-0.97
Rot. Bonds5

About 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]azepan-2-one

3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]azepan-2-one (PubChem CID 66268661) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]azepan-2-one
PubChem CID66268661
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1cn(CCO)nn1
InChIInChI=1S/C11H19N5O2/c17-6-5-16-8-9(14-15-16)7-13-10-3-1-2-4-12-11(10)18/h8,10,13,17H,1-7H2,(H,12,18)
InChIKeyHPZCGJHCKIJSFT-UHFFFAOYSA-N
XLogP-0.97
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-1-methylpyrrolidin-2-one
CID 106253571
3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-1-methylpiperidine-2,6-dione
CID 66269271
3-(pyridin-2-ylmethylamino)azepan-2-one
CID 43199271
1-[2-[(2-oxopiperidin-3-yl)amino]ethyl]triazole-4-carboxylic acid
CID 103248575
2-[4-[[(4-aminocyclohexyl)amino]methyl]triazol-1-yl]ethanol
CID 66268121
2-[4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]triazol-1-yl]ethanol
CID 66268448
3-(1,3-thiazol-4-ylmethylamino)azepan-2-one
CID 47350091
2-[4-[(1-cyclohexylethylamino)methyl]triazol-1-yl]ethanol
CID 66268500
3-[(1,5-dimethylpyrazol-4-yl)methylamino]azepan-2-one
CID 79578454
2-[4-[[(1-propylpiperidin-4-yl)amino]methyl]triazol-1-yl]ethanol
CID 66269974
(3S)-3-(benzylamino)azepan-2-one
CID 40582762
2-[4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]piperidin-1-yl]-N-methylacetamide
CID 66269796

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]azepan-2-one?
The IUPAC name of 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]azepan-2-one (CID 66268661) is 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]azepan-2-one.
What is the SMILES notation for 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]azepan-2-one?
The canonical SMILES for 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]azepan-2-one is O=C1NCCCCC1NCc1cn(CCO)nn1.
What is the InChIKey of 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]azepan-2-one?
The InChIKey is HPZCGJHCKIJSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c17-6-5-16-8-9(14-15-16)7-13-10-3-1-2-4-12-11(10)18/h8,10,13,17H,1-7H2,(H,12,18).
What are the key properties of 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]azepan-2-one?
3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]azepan-2-one has a molecular weight of 253.31 g/mol, XLogP of -0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]azepan-2-one is sourced from PubChem (CID 66268661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).