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

C14H26N4O2 — CID 95218629

IUPAC4-ethyl-5-[(3R)-piperidin-3-yl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one
SMILESCCCOCCn1nc([C@@H]2CCCNC2)n(CC)c1=O
InChIInChI=1S/C14H26N4O2/c1-3-9-20-10-8-18-14(19)17(4-2)13(16-18)12-6-5-7-15-11-12/h12,15H,3-11H2,1-2H3/t12-/m1/s1
InChIKeySUZXFPNDOKHDKB-GFCCVEGCSA-N
MW282.39 g/mol
LogP0.96
Rot. Bonds7

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

4-ethyl-5-[(3R)-piperidin-3-yl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one (PubChem CID 95218629) has the molecular formula C14H26N4O2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-ethyl-5-[(3R)-piperidin-3-yl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-[(3R)-piperidin-3-yl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one
PubChem CID95218629
Molecular FormulaC14H26N4O2
Molecular Weight282.39 g/mol
Exact Mass282.21
IUPAC Name4-ethyl-5-[(3R)-piperidin-3-yl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one
SMILESCCCOCCn1nc([C@@H]2CCCNC2)n(CC)c1=O
InChIInChI=1S/C14H26N4O2/c1-3-9-20-10-8-18-14(19)17(4-2)13(16-18)12-6-5-7-15-11-12/h12,15H,3-11H2,1-2H3/t12-/m1/s1
InChIKeySUZXFPNDOKHDKB-GFCCVEGCSA-N
XLogP0.96
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-5-[(3R)-piperidin-3-yl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-[(3R)-piperidin-3-yl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one (CID 95218629) is 4-ethyl-5-[(3R)-piperidin-3-yl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-[(3R)-piperidin-3-yl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-[(3R)-piperidin-3-yl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one is CCCOCCn1nc([C@@H]2CCCNC2)n(CC)c1=O.
What is the InChIKey of 4-ethyl-5-[(3R)-piperidin-3-yl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is SUZXFPNDOKHDKB-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H26N4O2/c1-3-9-20-10-8-18-14(19)17(4-2)13(16-18)12-6-5-7-15-11-12/h12,15H,3-11H2,1-2H3/t12-/m1/s1.
What are the key properties of 4-ethyl-5-[(3R)-piperidin-3-yl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one?
4-ethyl-5-[(3R)-piperidin-3-yl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 282.39 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[(3R)-piperidin-3-yl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 95218629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).