1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C19H19ClN6O3S2 — CID 24559303

IUPAC1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1c(SCC(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)nnc1-c1cccs1
InChIInChI=1S/C19H19ClN6O3S2/c1-23-18(16-3-2-10-30-16)21-22-19(23)31-12-17(27)25-8-6-24(7-9-25)14-5-4-13(20)11-15(14)26(28)29/h2-5,10-11H,6-9,12H2,1H3
InChIKeyRPXXELYVNKHYLF-UHFFFAOYSA-N
MW478.99 g/mol
LogP3.55
Rot. Bonds6

About 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 24559303) has the molecular formula C19H19ClN6O3S2 and a molecular weight of 478.99 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID24559303
Molecular FormulaC19H19ClN6O3S2
Molecular Weight478.99 g/mol
Exact Mass478.06
IUPAC Name1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1c(SCC(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)nnc1-c1cccs1
InChIInChI=1S/C19H19ClN6O3S2/c1-23-18(16-3-2-10-30-16)21-22-19(23)31-12-17(27)25-8-6-24(7-9-25)14-5-4-13(20)11-15(14)26(28)29/h2-5,10-11H,6-9,12H2,1H3
InChIKeyRPXXELYVNKHYLF-UHFFFAOYSA-N
XLogP3.55
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.99
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 40749869
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 34273025
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 27808765
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24559279
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 24559248
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 24559298
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 26660176
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24559301
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 26660427
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41394857
1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-thiophen-2-ylsulfanylethanone
CID 30885511
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone
CID 24572551

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 24559303) is 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1c(SCC(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)nnc1-c1cccs1.
What is the InChIKey of 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is RPXXELYVNKHYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O3S2/c1-23-18(16-3-2-10-30-16)21-22-19(23)31-12-17(27)25-8-6-24(7-9-25)14-5-4-13(20)11-15(14)26(28)29/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 478.99 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 24559303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).