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

C20H20N6O3S — CID 24569843

IUPAC1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nncn1-c1ccccc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20N6O3S/c27-19(14-30-20-22-21-15-25(20)16-6-2-1-3-7-16)24-12-10-23(11-13-24)17-8-4-5-9-18(17)26(28)29/h1-9,15H,10-14H2
InChIKeyWEXAPKYLUTXBGN-UHFFFAOYSA-N
MW424.49 g/mol
LogP2.62
Rot. Bonds6

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

1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 24569843) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID24569843
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nncn1-c1ccccc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20N6O3S/c27-19(14-30-20-22-21-15-25(20)16-6-2-1-3-7-16)24-12-10-23(11-13-24)17-8-4-5-9-18(17)26(28)29/h1-9,15H,10-14H2
InChIKeyWEXAPKYLUTXBGN-UHFFFAOYSA-N
XLogP2.62
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.62
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-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 32815668
1-(4-phenylpiperazin-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819769
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-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24567663
1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112812752
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 112795746
1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide
CID 8787459
4-benzyl-3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 24570986
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 36623267
3-ethyl-2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 42345766
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2660030

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 24569843) is 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nncn1-c1ccccc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is WEXAPKYLUTXBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c27-19(14-30-20-22-21-15-25(20)16-6-2-1-3-7-16)24-12-10-23(11-13-24)17-8-4-5-9-18(17)26(28)29/h1-9,15H,10-14H2.
What are the key properties of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 424.49 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 24569843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).