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

C15H26N4O2 — CID 95205070

IUPAC4-ethyl-3-[(3R)-1-hexanoylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCCCCCC(=O)N1CCC[C@@H](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)/t12-/m1/s1
InChIKeyXZOPSYIIEPOTRJ-GFCCVEGCSA-N
MW294.40 g/mol
LogP1.88
Rot. Bonds6

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

4-ethyl-3-[(3R)-1-hexanoylpiperidin-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 95205070) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-ethyl-3-[(3R)-1-hexanoylpiperidin-3-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[(3R)-1-hexanoylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
PubChem CID95205070
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name4-ethyl-3-[(3R)-1-hexanoylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCCCCCC(=O)N1CCC[C@@H](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)/t12-/m1/s1
InChIKeyXZOPSYIIEPOTRJ-GFCCVEGCSA-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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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(3R)-1-hexanoylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[(3R)-1-hexanoylpiperidin-3-yl]-1H-1,2,4-triazol-5-one (CID 95205070) is 4-ethyl-3-[(3R)-1-hexanoylpiperidin-3-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[(3R)-1-hexanoylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[(3R)-1-hexanoylpiperidin-3-yl]-1H-1,2,4-triazol-5-one is CCCCCC(=O)N1CCC[C@@H](c2n[nH]c(=O)n2CC)C1.
What is the InChIKey of 4-ethyl-3-[(3R)-1-hexanoylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is XZOPSYIIEPOTRJ-GFCCVEGCSA-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)/t12-/m1/s1.
What are the key properties of 4-ethyl-3-[(3R)-1-hexanoylpiperidin-3-yl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[(3R)-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-[(3R)-1-hexanoylpiperidin-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95205070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).