5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one

C17H30N4O3 — CID 121115123

IUPAC5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)C(C)(C)C)CC2)nn(CCOC)c1=O
InChIInChI=1S/C17H30N4O3/c1-6-20-14(18-21(16(20)23)11-12-24-5)13-7-9-19(10-8-13)15(22)17(2,3)4/h13H,6-12H2,1-5H3
InChIKeyLWGLCNWHPAXYOS-UHFFFAOYSA-N
MW338.45 g/mol
LogP1.46
Rot. Bonds5

About 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one

5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (PubChem CID 121115123) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
PubChem CID121115123
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)C(C)(C)C)CC2)nn(CCOC)c1=O
InChIInChI=1S/C17H30N4O3/c1-6-20-14(18-21(16(20)23)11-12-24-5)13-7-9-19(10-8-13)15(22)17(2,3)4/h13H,6-12H2,1-5H3
InChIKeyLWGLCNWHPAXYOS-UHFFFAOYSA-N
XLogP1.46
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one with MolForge

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Related Compounds

1'-(2-Ethylbutanoyl)-2-(2-methoxyethyl)-2,3,5,6,8,9-hexahydrospiro[[1,2,4]triazolo[4,3-A]azepine-7,4'-piperidin]-3-one
CID 124044513
1'-(3,3-Dimethylbutanoyl)-2-(2-methoxyethyl)-2,3,5,6,8,9-hexahydrospiro[[1,2,4]triazolo[4,3-A]azepine-7,4'-piperidin]-3-one
CID 124044516
2-(2-methoxyethyl)-1'-[(2S)-2-methylbutanoyl]spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-3-one
CID 164631865
5-[(3S)-1-butanoylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 164638600
2,2-dimethylpropyl 4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate
CID 50972844
4-ethyl-5-(1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperidin-4-yl)-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56749503
4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-sulfonamide
CID 72717203
4-Ethyl-5-piperidin-4-yl-2-(2-propoxyethyl)-1,2,4-triazol-3-one
CID 50978549
4-ethyl-2-methyl-5-[1-(4-morpholin-4-ylbutanoyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56702812
4-ethyl-5-(1-{[(2-methoxyethyl)(methyl)amino]acetyl}piperidin-3-yl)-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56709835
4-cyclopropyl-1-methyl-3-(1-pivaloylpiperidin-4-yl)-1H-1,2,4-triazol-5(4H)-one
CID 90540619
4-cyclopropyl-3-(1-(2-ethoxyethyl)piperidin-4-yl)-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 90542920

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (CID 121115123) is 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)C(C)(C)C)CC2)nn(CCOC)c1=O.
What is the InChIKey of 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is LWGLCNWHPAXYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-6-20-14(18-21(16(20)23)11-12-24-5)13-7-9-19(10-8-13)15(22)17(2,3)4/h13H,6-12H2,1-5H3.
What are the key properties of 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 338.45 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 121115123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).