1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C19H25F2N5OS — CID 49070629

IUPAC1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(C)c1ccc(-n2cnnc2SCC(=O)N2CCN(CC(F)F)CC2)cc1
InChIInChI=1S/C19H25F2N5OS/c1-14(2)15-3-5-16(6-4-15)26-13-22-23-19(26)28-12-18(27)25-9-7-24(8-10-25)11-17(20)21/h3-6,13-14,17H,7-12H2,1-2H3
InChIKeyJQNGHVASYJADKE-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.89
Rot. Bonds7

About 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 49070629) has the molecular formula C19H25F2N5OS and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID49070629
Molecular FormulaC19H25F2N5OS
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC Name1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(C)c1ccc(-n2cnnc2SCC(=O)N2CCN(CC(F)F)CC2)cc1
InChIInChI=1S/C19H25F2N5OS/c1-14(2)15-3-5-16(6-4-15)26-13-22-23-19(26)28-12-18(27)25-9-7-24(8-10-25)11-17(20)21/h3-6,13-14,17H,7-12H2,1-2H3
InChIKeyJQNGHVASYJADKE-UHFFFAOYSA-N
XLogP2.89
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methyl-1,4-diazepan-1-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78845554
1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112812752
2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814722
1-(4-phenylpiperazin-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819769
N-(2-hydroxyethyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78845436
N-(5-fluoro-2-pyridinyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 52871197
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 34869362
2-(4-chlorophenoxy)-1-[4-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 55888170
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42944829
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 30701751
N-cycloheptyl-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31942331
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]ethanone
CID 46479973

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 49070629) is 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CC(C)c1ccc(-n2cnnc2SCC(=O)N2CCN(CC(F)F)CC2)cc1.
What is the InChIKey of 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is JQNGHVASYJADKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N5OS/c1-14(2)15-3-5-16(6-4-15)26-13-22-23-19(26)28-12-18(27)25-9-7-24(8-10-25)11-17(20)21/h3-6,13-14,17H,7-12H2,1-2H3.
What are the key properties of 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 409.51 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 49070629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).