1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone

C17H22FN5O2 — CID 86797242

IUPAC1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESCCc1n[nH]c(CN2CCN(C(=O)COc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C17H22FN5O2/c1-2-15-19-16(21-20-15)11-22-7-9-23(10-8-22)17(24)12-25-14-5-3-13(18)4-6-14/h3-6H,2,7-12H2,1H3,(H,19,20,21)
InChIKeyBCHHNNSIKRMMEC-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.23
Rot. Bonds6

About 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone

1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 86797242) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
PubChem CID86797242
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Name1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESCCc1n[nH]c(CN2CCN(C(=O)COc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C17H22FN5O2/c1-2-15-19-16(21-20-15)11-22-7-9-23(10-8-22)17(24)12-25-14-5-3-13(18)4-6-14/h3-6H,2,7-12H2,1H3,(H,19,20,21)
InChIKeyBCHHNNSIKRMMEC-UHFFFAOYSA-N
XLogP1.23
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone with MolForge

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Related Compounds

1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 133333041
1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 110817306
1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 91920130
2-(4-fluorophenoxy)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone
CID 110932543
1-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone;hydrochloride
CID 120751085
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 134698115
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 78877266
2-ethoxy-1-[4-[2-(4-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 135093803
N-cyclopropyl-N-ethyl-2-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]acetamide
CID 78877418
2-(4-fluorophenoxy)-1-[4-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 112826219
1-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 119727742

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone (CID 86797242) is 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone is CCc1n[nH]c(CN2CCN(C(=O)COc3ccc(F)cc3)CC2)n1.
What is the InChIKey of 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
The InChIKey is BCHHNNSIKRMMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-2-15-19-16(21-20-15)11-22-7-9-23(10-8-22)17(24)12-25-14-5-3-13(18)4-6-14/h3-6H,2,7-12H2,1H3,(H,19,20,21).
What are the key properties of 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 347.39 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 86797242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).