4-ethyl-2-(oxolan-2-ylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one

C14H24N4O2 — CID 50972091

IUPAC4-ethyl-2-(oxolan-2-ylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCNCC2)nn(CC2CCCO2)c1=O
InChIInChI=1S/C14H24N4O2/c1-2-17-13(11-5-7-15-8-6-11)16-18(14(17)19)10-12-4-3-9-20-12/h11-12,15H,2-10H2,1H3
InChIKeyGJLLGCGSQGCRSY-UHFFFAOYSA-N
MW280.37 g/mol
LogP0.71
Rot. Bonds4

About 4-ethyl-2-(oxolan-2-ylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one

4-ethyl-2-(oxolan-2-ylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one (PubChem CID 50972091) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-ethyl-2-(oxolan-2-ylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-(oxolan-2-ylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one
PubChem CID50972091
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name4-ethyl-2-(oxolan-2-ylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCNCC2)nn(CC2CCCO2)c1=O
InChIInChI=1S/C14H24N4O2/c1-2-17-13(11-5-7-15-8-6-11)16-18(14(17)19)10-12-4-3-9-20-12/h11-12,15H,2-10H2,1H3
InChIKeyGJLLGCGSQGCRSY-UHFFFAOYSA-N
XLogP0.71
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(oxolan-2-ylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-(oxolan-2-ylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one (CID 50972091) is 4-ethyl-2-(oxolan-2-ylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-(oxolan-2-ylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-(oxolan-2-ylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one is CCn1c(C2CCNCC2)nn(CC2CCCO2)c1=O.
What is the InChIKey of 4-ethyl-2-(oxolan-2-ylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one?
The InChIKey is GJLLGCGSQGCRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-2-17-13(11-5-7-15-8-6-11)16-18(14(17)19)10-12-4-3-9-20-12/h11-12,15H,2-10H2,1H3.
What are the key properties of 4-ethyl-2-(oxolan-2-ylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one?
4-ethyl-2-(oxolan-2-ylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one has a molecular weight of 280.37 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(oxolan-2-ylmethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 50972091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).