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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Related Compounds

4-ethyl-2-(4-hydroxybutyl)-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride
CID 171687125
methyl 5-[4-ethyl-5-oxo-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]pentanoate
CID 95202309
4-ethyl-5-[(3R)-piperidin-3-yl]-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazol-3-one
CID 95199763
4-ethyl-2-[(E)-3-phenylprop-2-enyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95230693
2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95199392
2-[[3-(difluoromethoxy)phenyl]methyl]-4-ethyl-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride
CID 154887362
7-[(4-ethyl-5-oxo-3-piperidin-3-yl-1,2,4-triazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 56707452
4-ethyl-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95212980
3-piperidin-3-yl-4-propyl-1H-1,2,4-triazol-5-one
CID 81488808
2-(2-phenoxyethyl)-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95555587
4-ethyl-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one
CID 56715911
N-ethyl-4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 121115333

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).