1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C24H26FN5O2S — CID 41164619

IUPAC1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)CSc3nnc(C)n3-c3ccccc3C)CC2)c(F)c1
InChIInChI=1S/C24H26FN5O2S/c1-16-6-4-5-7-21(16)30-18(3)26-27-24(30)33-15-23(32)29-12-10-28(11-13-29)22-9-8-19(17(2)31)14-20(22)25/h4-9,14H,10-13,15H2,1-3H3
InChIKeyLHCPDUUCCHUTSG-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.67
Rot. Bonds6

About 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 41164619) has the molecular formula C24H26FN5O2S and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID41164619
Molecular FormulaC24H26FN5O2S
Molecular Weight467.57 g/mol
Exact Mass467.18
IUPAC Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)CSc3nnc(C)n3-c3ccccc3C)CC2)c(F)c1
InChIInChI=1S/C24H26FN5O2S/c1-16-6-4-5-7-21(16)30-18(3)26-27-24(30)33-15-23(32)29-12-10-28(11-13-29)22-9-8-19(17(2)31)14-20(22)25/h4-9,14H,10-13,15H2,1-3H3
InChIKeyLHCPDUUCCHUTSG-UHFFFAOYSA-N
XLogP3.67
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2544184
1-(azepan-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40550191
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone
CID 46669876
N,N-dimethyl-2-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide
CID 9488003
2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 42798708
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone
CID 41461729
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 1060982
2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one
CID 41221197
1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 25327317
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]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
CID 41355245
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-anilinoethanone;dihydrochloride
CID 119836972

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 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) is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)CSc3nnc(C)n3-c3ccccc3C)CC2)c(F)c1.
What is the InChIKey of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is LHCPDUUCCHUTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2S/c1-16-6-4-5-7-21(16)30-18(3)26-27-24(30)33-15-23(32)29-12-10-28(11-13-29)22-9-8-19(17(2)31)14-20(22)25/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 467.57 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 41164619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).