1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone

C20H23FN6O2 — CID 53202625

IUPAC1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESCCc1nnc2nc(N3CCN(C(=O)COc4ccc(F)cc4)CC3)cc(C)n12
InChIInChI=1S/C20H23FN6O2/c1-3-17-23-24-20-22-18(12-14(2)27(17)20)25-8-10-26(11-9-25)19(28)13-29-16-6-4-15(21)5-7-16/h4-7,12H,3,8-11,13H2,1-2H3
InChIKeyLELPCGJVKMXKKW-UHFFFAOYSA-N
MW398.44 g/mol
LogP1.86
Rot. Bonds5

About 1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone

1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 53202625) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
PubChem CID53202625
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESCCc1nnc2nc(N3CCN(C(=O)COc4ccc(F)cc4)CC3)cc(C)n12
InChIInChI=1S/C20H23FN6O2/c1-3-17-23-24-20-22-18(12-14(2)27(17)20)25-8-10-26(11-9-25)19(28)13-29-16-6-4-15(21)5-7-16/h4-7,12H,3,8-11,13H2,1-2H3
InChIKeyLELPCGJVKMXKKW-UHFFFAOYSA-N
XLogP1.86
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-fluorophenoxy)-1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 110727442
1-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 122351062
(2S)-1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 95114504
1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 133333041
2-(4-chlorophenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
CID 53202491
2-(4-fluorophenoxy)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122345870
2-(4-fluorophenoxy)-1-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 133309355
1-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 122332287
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]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 86797242
2-(4-fluorophenoxy)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122338730
1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 43982607

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone (CID 53202625) is 1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone is CCc1nnc2nc(N3CCN(C(=O)COc4ccc(F)cc4)CC3)cc(C)n12.
What is the InChIKey of 1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
The InChIKey is LELPCGJVKMXKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O2/c1-3-17-23-24-20-22-18(12-14(2)27(17)20)25-8-10-26(11-9-25)19(28)13-29-16-6-4-15(21)5-7-16/h4-7,12H,3,8-11,13H2,1-2H3.
What are the key properties of 1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 398.44 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 53202625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).