2-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one

C11H18N4O2 — CID 113340196

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CC(=O)N2CCCCCC2)c1=O
InChIInChI=1S/C11H18N4O2/c1-13-9-12-15(11(13)17)8-10(16)14-6-4-2-3-5-7-14/h9H,2-8H2,1H3
InChIKeyRUAWEZLFJGOERX-UHFFFAOYSA-N
MW238.29 g/mol
LogP-0.02
Rot. Bonds2

About 2-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one

2-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 113340196) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID113340196
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CC(=O)N2CCCCCC2)c1=O
InChIInChI=1S/C11H18N4O2/c1-13-9-12-15(11(13)17)8-10(16)14-6-4-2-3-5-7-14/h9H,2-8H2,1H3
InChIKeyRUAWEZLFJGOERX-UHFFFAOYSA-N
XLogP-0.02
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one
CID 115774445
4-methyl-2-[2-[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one
CID 97306167
4-methyl-2-[2-[(3S,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one
CID 97306170
2-[2-[4-(2,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
CID 154738579
2-[2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
CID 138017304
4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-one
CID 16676033
2-[2-(1,3-dimethyl-5,6-dihydropyrazolo[5,4-b][1,4]oxazin-4-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
CID 136521506
4-methyl-2-[2-oxo-2-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholin-4-yl]ethyl]-1,2,4-triazol-3-one
CID 128995763
2-[2-(3-ethyl-3-methylmorpholin-4-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
CID 146088030
N-cyclopropyl-N-methyl-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
CID 115774420
5-amino-1-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-2,4-dione
CID 63800611
2-[2-(azepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 44895013

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one (CID 113340196) is 2-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one is Cn1cnn(CC(=O)N2CCCCCC2)c1=O.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is RUAWEZLFJGOERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-13-9-12-15(11(13)17)8-10(16)14-6-4-2-3-5-7-14/h9H,2-8H2,1H3.
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one?
2-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 238.29 g/mol, XLogP of -0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 113340196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).