3-[1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one

C17H20ClFN4O3 — CID 136518795

IUPAC3-[1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(C2CCN(C(=O)COc3ccc(F)cc3Cl)CC2)n[nH]c1=O
InChIInChI=1S/C17H20ClFN4O3/c1-2-23-16(20-21-17(23)25)11-5-7-22(8-6-11)15(24)10-26-14-4-3-12(19)9-13(14)18/h3-4,9,11H,2,5-8,10H2,1H3,(H,21,25)
InChIKeyJDBVYHOWEUUHTH-UHFFFAOYSA-N
MW382.82 g/mol
LogP2.17
Rot. Bonds5

About 3-[1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one

3-[1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 136518795) has the molecular formula C17H20ClFN4O3 and a molecular weight of 382.82 g/mol. Its IUPAC name is 3-[1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID136518795
Molecular FormulaC17H20ClFN4O3
Molecular Weight382.82 g/mol
Exact Mass382.12
IUPAC Name3-[1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(C2CCN(C(=O)COc3ccc(F)cc3Cl)CC2)n[nH]c1=O
InChIInChI=1S/C17H20ClFN4O3/c1-2-23-16(20-21-17(23)25)11-5-7-22(8-6-11)15(24)10-26-14-4-3-12(19)9-13(14)18/h3-4,9,11H,2,5-8,10H2,1H3,(H,21,25)
InChIKeyJDBVYHOWEUUHTH-UHFFFAOYSA-N
XLogP2.17
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.82
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

2-(2-chloro-4-fluorophenoxy)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 39389860
1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidine-4-carboxamide
CID 30504708
3-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
CID 91810146
2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 119634926
2-(2-chloro-4-fluorophenoxy)-1-morpholin-4-ylethanone
CID 17190853
4-ethyl-3-[1-(2-quinazolin-4-yloxyacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 50969210
2-(2-chloro-4-fluorophenoxy)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone
CID 9166982
2-(2-chloro-4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997520
2-(2,4-dichlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 2304004
4-ethyl-3-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 136515190
3-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one;hydrochloride
CID 154892223
2-(2-chloro-4-fluorophenoxy)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 51926461

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 136518795) is 3-[1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(C2CCN(C(=O)COc3ccc(F)cc3Cl)CC2)n[nH]c1=O.
What is the InChIKey of 3-[1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is JDBVYHOWEUUHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O3/c1-2-23-16(20-21-17(23)25)11-5-7-22(8-6-11)15(24)10-26-14-4-3-12(19)9-13(14)18/h3-4,9,11H,2,5-8,10H2,1H3,(H,21,25).
What are the key properties of 3-[1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 382.82 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 136518795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).