2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide

C22H24N6O4S — CID 92645307

IUPAC2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2c(C)cc(C)cc2[N+](=O)[O-])nnc1-c1ccc(NC(C)=O)cc1
InChIInChI=1S/C22H24N6O4S/c1-5-27-21(16-6-8-17(9-7-16)23-15(4)29)25-26-22(27)33-12-19(30)24-20-14(3)10-13(2)11-18(20)28(31)32/h6-11H,5,12H2,1-4H3,(H,23,29)(H,24,30)
InChIKeyATDUGPQOIXHMGK-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.18
Rot. Bonds8

About 2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide

2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide (PubChem CID 92645307) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is 2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide
PubChem CID92645307
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Name2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2c(C)cc(C)cc2[N+](=O)[O-])nnc1-c1ccc(NC(C)=O)cc1
InChIInChI=1S/C22H24N6O4S/c1-5-27-21(16-6-8-17(9-7-16)23-15(4)29)25-26-22(27)33-12-19(30)24-20-14(3)10-13(2)11-18(20)28(31)32/h6-11H,5,12H2,1-4H3,(H,23,29)(H,24,30)
InChIKeyATDUGPQOIXHMGK-UHFFFAOYSA-N
XLogP4.18
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.18
H-Bond Donors ≤ 52
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-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide
CID 92645312
N-(4-acetamidophenyl)-2-[[5-(3-chloro-4-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1290570
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 112782777
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 19729650
2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 92645314
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 41382099
N-[4-[4-ethyl-5-(4-formyl-2-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 8714507
N-(3,5-dimethylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21371344
ethyl 2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 8708304
2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 995311
2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 21371162
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21371348

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide (CID 92645307) is 2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide is CCn1c(SCC(=O)Nc2c(C)cc(C)cc2[N+](=O)[O-])nnc1-c1ccc(NC(C)=O)cc1.
What is the InChIKey of 2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide?
The InChIKey is ATDUGPQOIXHMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-5-27-21(16-6-8-17(9-7-16)23-15(4)29)25-26-22(27)33-12-19(30)24-20-14(3)10-13(2)11-18(20)28(31)32/h6-11H,5,12H2,1-4H3,(H,23,29)(H,24,30).
What are the key properties of 2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide?
2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide has a molecular weight of 468.54 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide is sourced from PubChem (CID 92645307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).