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

C21H22ClN5O3S2 — CID 27800009

IUPAC1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H22ClN5O3S2/c1-15-6-8-16(9-7-15)20-23-24-21(31)27(20)14-19(28)25-10-12-26(13-11-25)32(29,30)18-5-3-2-4-17(18)22/h2-9H,10-14H2,1H3,(H,24,31)
InChIKeyUZMAQQJTYLFWAV-UHFFFAOYSA-N
MW492.03 g/mol
LogP3.10
Rot. Bonds5

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

1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone (PubChem CID 27800009) has the molecular formula C21H22ClN5O3S2 and a molecular weight of 492.03 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
PubChem CID27800009
Molecular FormulaC21H22ClN5O3S2
Molecular Weight492.03 g/mol
Exact Mass491.09
IUPAC Name1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H22ClN5O3S2/c1-15-6-8-16(9-7-15)20-23-24-21(31)27(20)14-19(28)25-10-12-26(13-11-25)32(29,30)18-5-3-2-4-17(18)22/h2-9H,10-14H2,1H3,(H,24,31)
InChIKeyUZMAQQJTYLFWAV-UHFFFAOYSA-N
XLogP3.10
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.03
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethanone
CID 55975386
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 27670434
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 27647685
1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 24545123
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
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
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 31611966
N-butyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]acetamide
CID 18227274
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 134012489
1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8693911
N,N-diethyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1,4-diazepan-1-yl]acetamide
CID 55568363
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 24545071

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone?
The IUPAC name of 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone (CID 27800009) is 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone.
What is the SMILES notation for 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone?
The canonical SMILES for 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1.
What is the InChIKey of 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone?
The InChIKey is UZMAQQJTYLFWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3S2/c1-15-6-8-16(9-7-15)20-23-24-21(31)27(20)14-19(28)25-10-12-26(13-11-25)32(29,30)18-5-3-2-4-17(18)22/h2-9H,10-14H2,1H3,(H,24,31).
What are the key properties of 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone?
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone has a molecular weight of 492.03 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone is sourced from PubChem (CID 27800009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).