5-(1-butanoylpiperidin-4-yl)-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one

C16H28N4O3 — CID 121115119

IUPAC5-(1-butanoylpiperidin-4-yl)-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCCC(=O)N1CCC(c2nn(CCOC)c(=O)n2CC)CC1
InChIInChI=1S/C16H28N4O3/c1-4-6-14(21)18-9-7-13(8-10-18)15-17-20(11-12-23-3)16(22)19(15)5-2/h13H,4-12H2,1-3H3
InChIKeyHNOKGYONZKFYDI-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.22
Rot. Bonds7

About 5-(1-butanoylpiperidin-4-yl)-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one

5-(1-butanoylpiperidin-4-yl)-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (PubChem CID 121115119) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is 5-(1-butanoylpiperidin-4-yl)-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(1-butanoylpiperidin-4-yl)-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
PubChem CID121115119
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Name5-(1-butanoylpiperidin-4-yl)-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCCC(=O)N1CCC(c2nn(CCOC)c(=O)n2CC)CC1
InChIInChI=1S/C16H28N4O3/c1-4-6-14(21)18-9-7-13(8-10-18)15-17-20(11-12-23-3)16(22)19(15)5-2/h13H,4-12H2,1-3H3
InChIKeyHNOKGYONZKFYDI-UHFFFAOYSA-N
XLogP1.22
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-butanoylpiperidin-4-yl)-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-(1-butanoylpiperidin-4-yl)-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (CID 121115119) is 5-(1-butanoylpiperidin-4-yl)-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(1-butanoylpiperidin-4-yl)-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-(1-butanoylpiperidin-4-yl)-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is CCCC(=O)N1CCC(c2nn(CCOC)c(=O)n2CC)CC1.
What is the InChIKey of 5-(1-butanoylpiperidin-4-yl)-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is HNOKGYONZKFYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-4-6-14(21)18-9-7-13(8-10-18)15-17-20(11-12-23-3)16(22)19(15)5-2/h13H,4-12H2,1-3H3.
What are the key properties of 5-(1-butanoylpiperidin-4-yl)-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
5-(1-butanoylpiperidin-4-yl)-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 324.43 g/mol, XLogP of 1.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butanoylpiperidin-4-yl)-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 121115119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).