2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

C22H24N6O3S — CID 24567663

IUPAC2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCCn1c(SCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)nnc1-c1ccccc1
InChIInChI=1S/C22H24N6O3S/c1-2-27-21(17-8-4-3-5-9-17)23-24-22(27)32-16-20(29)26-14-12-25(13-15-26)18-10-6-7-11-19(18)28(30)31/h3-11H,2,12-16H2,1H3
InChIKeyXOJREVHFIZFBBR-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.31
Rot. Bonds7

About 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 24567663) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID24567663
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCCn1c(SCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)nnc1-c1ccccc1
InChIInChI=1S/C22H24N6O3S/c1-2-27-21(17-8-4-3-5-9-17)23-24-22(27)32-16-20(29)26-14-12-25(13-15-26)18-10-6-7-11-19(18)28(30)31/h3-11H,2,12-16H2,1H3
InChIKeyXOJREVHFIZFBBR-UHFFFAOYSA-N
XLogP3.31
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24566204
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 7160812
3-ethyl-2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 42345766
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 31405608
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 42326502
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 32815668
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24569843
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 5132162
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2404814
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 36623267
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2943015
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24569296

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (CID 24567663) is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is CCn1c(SCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is XOJREVHFIZFBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-2-27-21(17-8-4-3-5-9-17)23-24-22(27)32-16-20(29)26-14-12-25(13-15-26)18-10-6-7-11-19(18)28(30)31/h3-11H,2,12-16H2,1H3.
What are the key properties of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 452.54 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 24567663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).