1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone

C21H20ClN5O2S — CID 24545123

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H20ClN5O2S/c22-17-8-6-15(7-9-17)19-23-24-21(30)27(19)14-18(28)25-10-12-26(13-11-25)20(29)16-4-2-1-3-5-16/h1-9H,10-14H2,(H,24,30)
InChIKeyPFUWMHJYIAUEDD-UHFFFAOYSA-N
MW441.94 g/mol
LogP3.25
Rot. Bonds4

About 1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone

1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone (PubChem CID 24545123) has the molecular formula C21H20ClN5O2S and a molecular weight of 441.94 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
PubChem CID24545123
Molecular FormulaC21H20ClN5O2S
Molecular Weight441.94 g/mol
Exact Mass441.10
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H20ClN5O2S/c22-17-8-6-15(7-9-17)19-23-24-21(30)27(19)14-18(28)25-10-12-26(13-11-25)20(29)16-4-2-1-3-5-16/h1-9H,10-14H2,(H,24,30)
InChIKeyPFUWMHJYIAUEDD-UHFFFAOYSA-N
XLogP3.25
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 27670434
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 25332183
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 24545386
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 27800009
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 27647685
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 38168513
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethanone
CID 55836819
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(furan-3-carbonyl)piperidin-4-yl]acetamide
CID 38199247
2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 18278665
N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-hydroxybenzohydrazide
CID 27698436
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide
CID 46540579
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenoxyethyl)acetamide
CID 27758281

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone (CID 24545123) is 1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone is O=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone?
The InChIKey is PFUWMHJYIAUEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2S/c22-17-8-6-15(7-9-17)19-23-24-21(30)27(19)14-18(28)25-10-12-26(13-11-25)20(29)16-4-2-1-3-5-16/h1-9H,10-14H2,(H,24,30).
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone?
1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone has a molecular weight of 441.94 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone is sourced from PubChem (CID 24545123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).