2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide

C22H26N4O3S2 — CID 23407478

IUPAC2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)NCCc1ccccc1
InChIInChI=1S/C22H26N4O3S2/c1-3-26-20(16-31(28,29)19-11-9-17(2)10-12-19)24-25-22(26)30-15-21(27)23-14-13-18-7-5-4-6-8-18/h4-12H,3,13-16H2,1-2H3,(H,23,27)
InChIKeyWDXZFZNDPDIFQA-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.03
Rot. Bonds10

About 2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide

2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 23407478) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID23407478
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)NCCc1ccccc1
InChIInChI=1S/C22H26N4O3S2/c1-3-26-20(16-31(28,29)19-11-9-17(2)10-12-19)24-25-22(26)30-15-21(27)23-14-13-18-7-5-4-6-8-18/h4-12H,3,13-16H2,1-2H3,(H,23,27)
InChIKeyWDXZFZNDPDIFQA-UHFFFAOYSA-N
XLogP3.03
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide with MolForge

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Related Compounds

2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 23406448
2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 23407480
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 23406192
2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 23407365
2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 23407383
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 23406456
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butylphenyl)acetamide
CID 23406455
N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407494
2-[[4-ethyl-5-[(2-methoxy-4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 5213194
2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 126363414
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 23406322
2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 19642949

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 23407478) is 2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide is CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)NCCc1ccccc1.
What is the InChIKey of 2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is WDXZFZNDPDIFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-3-26-20(16-31(28,29)19-11-9-17(2)10-12-19)24-25-22(26)30-15-21(27)23-14-13-18-7-5-4-6-8-18/h4-12H,3,13-16H2,1-2H3,(H,23,27).
What are the key properties of 2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 458.61 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 23407478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).