1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone

C19H19FN6O2S — CID 41355245

IUPAC1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)CSc3nc4ncccn4n3)CC2)c(F)c1
InChIInChI=1S/C19H19FN6O2S/c1-13(27)14-3-4-16(15(20)11-14)24-7-9-25(10-8-24)17(28)12-29-19-22-18-21-5-2-6-26(18)23-19/h2-6,11H,7-10,12H2,1H3
InChIKeyBEJANGSUCQOXAY-UHFFFAOYSA-N
MW414.47 g/mol
LogP1.91
Rot. Bonds5

About 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone

1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone (PubChem CID 41355245) has the molecular formula C19H19FN6O2S and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
PubChem CID41355245
Molecular FormulaC19H19FN6O2S
Molecular Weight414.47 g/mol
Exact Mass414.13
IUPAC Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)CSc3nc4ncccn4n3)CC2)c(F)c1
InChIInChI=1S/C19H19FN6O2S/c1-13(27)14-3-4-16(15(20)11-14)24-7-9-25(10-8-24)17(28)12-29-19-22-18-21-5-2-6-26(18)23-19/h2-6,11H,7-10,12H2,1H3
InChIKeyBEJANGSUCQOXAY-UHFFFAOYSA-N
XLogP1.91
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(3-methylphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
CID 24578605
1-[3-fluoro-4-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 87045018
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone
CID 46669876
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
CID 24578529
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone
CID 41461729
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41164619
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
CID 55818643
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-anilinoethanone;dihydrochloride
CID 119836972
2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one
CID 41221197
[(1R)-3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]urea
CID 41305117
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 42054014
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one
CID 55515488

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone?
The IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone (CID 41355245) is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone is CC(=O)c1ccc(N2CCN(C(=O)CSc3nc4ncccn4n3)CC2)c(F)c1.
What is the InChIKey of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone?
The InChIKey is BEJANGSUCQOXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O2S/c1-13(27)14-3-4-16(15(20)11-14)24-7-9-25(10-8-24)17(28)12-29-19-22-18-21-5-2-6-26(18)23-19/h2-6,11H,7-10,12H2,1H3.
What are the key properties of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone?
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone has a molecular weight of 414.47 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone is sourced from PubChem (CID 41355245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).