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

C23H27N5O2S — CID 112812752

IUPAC1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(C)c1ccc(-n2cnnc2SCC(=O)N2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C23H27N5O2S/c1-17(2)18-7-9-19(10-8-18)28-16-24-25-23(28)31-15-22(30)27-13-11-26(12-14-27)20-5-3-4-6-21(20)29/h3-10,16-17,29H,11-15H2,1-2H3
InChIKeyPXHLEQMFELWEKQ-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.54
Rot. Bonds6

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

1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 112812752) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID112812752
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(C)c1ccc(-n2cnnc2SCC(=O)N2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C23H27N5O2S/c1-17(2)18-7-9-19(10-8-18)28-16-24-25-23(28)31-15-22(30)27-13-11-26(12-14-27)20-5-3-4-6-21(20)29/h3-10,16-17,29H,11-15H2,1-2H3
InChIKeyPXHLEQMFELWEKQ-UHFFFAOYSA-N
XLogP3.54
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 112795746
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-(2,2-difluoroethyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 49070629
1-(4-phenylpiperazin-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819769
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-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 30697196
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24569843
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-(2-nitrophenyl)piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 31405608
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 84603821
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 32815668
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46417335

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 112812752) is 1-[4-(2-hydroxyphenyl)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-hydroxyphenyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CC(C)c1ccc(-n2cnnc2SCC(=O)N2CCN(c3ccccc3O)CC2)cc1.
What is the InChIKey of 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is PXHLEQMFELWEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-17(2)18-7-9-19(10-8-18)28-16-24-25-23(28)31-15-22(30)27-13-11-26(12-14-27)20-5-3-4-6-21(20)29/h3-10,16-17,29H,11-15H2,1-2H3.
What are the key properties of 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 437.57 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 112812752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).