2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

C21H23N7O3S — CID 36623267

IUPAC2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(-n2nnnc2SCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C21H23N7O3S/c1-15-6-5-9-17(16(15)2)27-21(22-23-24-27)32-14-20(29)26-12-10-25(11-13-26)18-7-3-4-8-19(18)28(30)31/h3-9H,10-14H2,1-2H3
InChIKeyGDTDWNLZZIYLLA-UHFFFAOYSA-N
MW453.53 g/mol
LogP2.63
Rot. Bonds6

About 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 36623267) has the molecular formula C21H23N7O3S and a molecular weight of 453.53 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID36623267
Molecular FormulaC21H23N7O3S
Molecular Weight453.53 g/mol
Exact Mass453.16
IUPAC Name2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(-n2nnnc2SCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C21H23N7O3S/c1-15-6-5-9-17(16(15)2)27-21(22-23-24-27)32-14-20(29)26-12-10-25(11-13-26)18-7-3-4-8-19(18)28(30)31/h3-9H,10-14H2,1-2H3
InChIKeyGDTDWNLZZIYLLA-UHFFFAOYSA-N
XLogP2.63
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 52.63
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-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 8799158
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-ethylmorpholin-4-yl)ethanone
CID 47079863
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-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 42326502
1-(2,6-dimethylmorpholin-4-yl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 84838453
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone
CID 24572551
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
N-(2-methyl-6-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7646147
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24569843
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24566204
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 8686112

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (CID 36623267) is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is Cc1cccc(-n2nnnc2SCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1C.
What is the InChIKey of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is GDTDWNLZZIYLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3S/c1-15-6-5-9-17(16(15)2)27-21(22-23-24-27)32-14-20(29)26-12-10-25(11-13-26)18-7-3-4-8-19(18)28(30)31/h3-9H,10-14H2,1-2H3.
What are the key properties of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 453.53 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 36623267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).