4-benzyl-3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one

C21H22N6O4S — CID 24570986

IUPAC4-benzyl-3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1Cc1ccccc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22N6O4S/c28-19(15-32-21-23-22-20(29)26(21)14-16-6-2-1-3-7-16)25-12-10-24(11-13-25)17-8-4-5-9-18(17)27(30)31/h1-9H,10-15H2,(H,22,29)
InChIKeyKDTWMIOVICHXFP-UHFFFAOYSA-N
MW454.51 g/mol
LogP1.97
Rot. Bonds7

About 4-benzyl-3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one

4-benzyl-3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 24570986) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is 4-benzyl-3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-benzyl-3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID24570986
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name4-benzyl-3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1Cc1ccccc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22N6O4S/c28-19(15-32-21-23-22-20(29)26(21)14-16-6-2-1-3-7-16)25-12-10-24(11-13-25)17-8-4-5-9-18(17)27(30)31/h1-9H,10-15H2,(H,22,29)
InChIKeyKDTWMIOVICHXFP-UHFFFAOYSA-N
XLogP1.97
TPSA117.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 51.97
H-Bond Donors ≤ 51
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'}

Analyze 4-benzyl-3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

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-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
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-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24569843
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 42326502
4-benzyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 40791850
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24602109
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-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24571353
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24566204
(4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 16613193

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-benzyl-3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 24570986) is 4-benzyl-3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-benzyl-3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-benzyl-3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-benzyl-3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is KDTWMIOVICHXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c28-19(15-32-21-23-22-20(29)26(21)14-16-6-2-1-3-7-16)25-12-10-24(11-13-25)17-8-4-5-9-18(17)27(30)31/h1-9H,10-15H2,(H,22,29).
What are the key properties of 4-benzyl-3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-benzyl-3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 454.51 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 24570986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).