1-[4-(2-nitrophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone

C18H18N6O3S — CID 42326502

IUPAC1-[4-(2-nitrophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2ccccn12)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H18N6O3S/c25-17(13-28-18-20-19-16-7-3-4-8-23(16)18)22-11-9-21(10-12-22)14-5-1-2-6-15(14)24(26)27/h1-8H,9-13H2
InChIKeyKMAPXOQODPEWNW-UHFFFAOYSA-N
MW398.45 g/mol
LogP2.08
Rot. Bonds5

About 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone

1-[4-(2-nitrophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone (PubChem CID 42326502) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-nitrophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
PubChem CID42326502
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name1-[4-(2-nitrophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2ccccn12)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H18N6O3S/c25-17(13-28-18-20-19-16-7-3-4-8-23(16)18)22-11-9-21(10-12-22)14-5-1-2-6-15(14)24(26)27/h1-8H,9-13H2
InChIKeyKMAPXOQODPEWNW-UHFFFAOYSA-N
XLogP2.08
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.08
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-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24567663
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24569843
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 31405608
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 32815668
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-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 36623267
3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 727587
4-benzyl-3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 24570986
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-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone
CID 24572551
2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24567573
1-(2-nitrophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide
CID 38961699

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The IUPAC name of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone (CID 42326502) is 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone is O=C(CSc1nnc2ccccn12)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The InChIKey is KMAPXOQODPEWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c25-17(13-28-18-20-19-16-7-3-4-8-23(16)18)22-11-9-21(10-12-22)14-5-1-2-6-15(14)24(26)27/h1-8H,9-13H2.
What are the key properties of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone has a molecular weight of 398.45 g/mol, XLogP of 2.08, 5 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-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone is sourced from PubChem (CID 42326502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).