4-ethyl-3-(1-hexanoylpiperidin-3-yl)-1H-1,2,4-triazol-5-one

C15H26N4O2 — CID 56750848

IUPAC4-ethyl-3-(1-hexanoylpiperidin-3-yl)-1H-1,2,4-triazol-5-one
SMILESCCCCCC(=O)N1CCCC(c2n[nH]c(=O)n2CC)C1
InChIInChI=1S/C15H26N4O2/c1-3-5-6-9-13(20)18-10-7-8-12(11-18)14-16-17-15(21)19(14)4-2/h12H,3-11H2,1-2H3,(H,17,21)
InChIKeyXZOPSYIIEPOTRJ-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.88
Rot. Bonds6

About 4-ethyl-3-(1-hexanoylpiperidin-3-yl)-1H-1,2,4-triazol-5-one

4-ethyl-3-(1-hexanoylpiperidin-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 56750848) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-ethyl-3-(1-hexanoylpiperidin-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-(1-hexanoylpiperidin-3-yl)-1H-1,2,4-triazol-5-one
PubChem CID56750848
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name4-ethyl-3-(1-hexanoylpiperidin-3-yl)-1H-1,2,4-triazol-5-one
SMILESCCCCCC(=O)N1CCCC(c2n[nH]c(=O)n2CC)C1
InChIInChI=1S/C15H26N4O2/c1-3-5-6-9-13(20)18-10-7-8-12(11-18)14-16-17-15(21)19(14)4-2/h12H,3-11H2,1-2H3,(H,17,21)
InChIKeyXZOPSYIIEPOTRJ-UHFFFAOYSA-N
XLogP1.88
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(1-Acetylpiperidin-3-yl)-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 110196074
4-Ethyl-2-methyl-5-[1-(2-methylpropanoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 110196077
1-{3-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}azepan-2-one
CID 56717886
3-[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 137839034
4-ethyl-5-({1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-4-piperidinyl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56866238
N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-(1-methyl-3-piperidinyl)propanamide
CID 72846049
4-ethyl-5-{1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50985316
1-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylbutan-1-one
CID 53557008
1-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]hexan-1-one
CID 53559738
1-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]octan-1-one
CID 53575780
4-(4-Ethyl-5-oxo-3-piperidin-3-yl-1,2,4-triazol-1-yl)butanamide
CID 56722227
2-ethyl-1-[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]hexan-1-one
CID 60281504

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(1-hexanoylpiperidin-3-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-(1-hexanoylpiperidin-3-yl)-1H-1,2,4-triazol-5-one (CID 56750848) is 4-ethyl-3-(1-hexanoylpiperidin-3-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-(1-hexanoylpiperidin-3-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-(1-hexanoylpiperidin-3-yl)-1H-1,2,4-triazol-5-one is CCCCCC(=O)N1CCCC(c2n[nH]c(=O)n2CC)C1.
What is the InChIKey of 4-ethyl-3-(1-hexanoylpiperidin-3-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is XZOPSYIIEPOTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-3-5-6-9-13(20)18-10-7-8-12(11-18)14-16-17-15(21)19(14)4-2/h12H,3-11H2,1-2H3,(H,17,21).
What are the key properties of 4-ethyl-3-(1-hexanoylpiperidin-3-yl)-1H-1,2,4-triazol-5-one?
4-ethyl-3-(1-hexanoylpiperidin-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 294.40 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(1-hexanoylpiperidin-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56750848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).