2-[[2-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C20H21N5O2S — CID 4612765

IUPAC2-[[2-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1ncnn1-c1ccc(O)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H21N5O2S/c26-18-8-6-17(7-9-18)25-20(21-15-22-25)28-14-19(27)24-12-10-23(11-13-24)16-4-2-1-3-5-16/h1-9,15,26H,10-14H2
InChIKeyLJXQGOIBJDJGTE-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.41
Rot. Bonds5

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

2-[[2-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 4612765) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-[[2-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[2-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID4612765
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name2-[[2-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1ncnn1-c1ccc(O)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H21N5O2S/c26-18-8-6-17(7-9-18)25-20(21-15-22-25)28-14-19(27)24-12-10-23(11-13-24)16-4-2-1-3-5-16/h1-9,15,26H,10-14H2
InChIKeyLJXQGOIBJDJGTE-UHFFFAOYSA-N
XLogP2.41
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 4812098
2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 18569104
1-(4-phenylpiperazin-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819769
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 18561781
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 9342883
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1332934
2-(1-benzylimidazol-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 9267787
2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 3855021
1-(4-phenylpiperazin-1-yl)-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone
CID 43018705
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 40684880
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-propylquinazolin-4-one
CID 2481575
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2996183

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[2-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 4612765) is 2-[[2-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[2-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[2-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CSc1ncnn1-c1ccc(O)cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[[2-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is LJXQGOIBJDJGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c26-18-8-6-17(7-9-18)25-20(21-15-22-25)28-14-19(27)24-12-10-23(11-13-24)16-4-2-1-3-5-16/h1-9,15,26H,10-14H2.
What are the key properties of 2-[[2-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[[2-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 395.49 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 4612765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).