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

C17H24N4O4S2 — CID 23407480

IUPAC2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)NCCOC
InChIInChI=1S/C17H24N4O4S2/c1-4-21-15(12-27(23,24)14-7-5-13(2)6-8-14)19-20-17(21)26-11-16(22)18-9-10-25-3/h5-8H,4,9-12H2,1-3H3,(H,18,22)
InChIKeyUTIMWRHOBWPIQE-UHFFFAOYSA-N
MW412.54 g/mol
LogP1.44
Rot. Bonds10

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

2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide (PubChem CID 23407480) has the molecular formula C17H24N4O4S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
PubChem CID23407480
Molecular FormulaC17H24N4O4S2
Molecular Weight412.54 g/mol
Exact Mass412.12
IUPAC Name2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)NCCOC
InChIInChI=1S/C17H24N4O4S2/c1-4-21-15(12-27(23,24)14-7-5-13(2)6-8-14)19-20-17(21)26-11-16(22)18-9-10-25-3/h5-8H,4,9-12H2,1-3H3,(H,18,22)
InChIKeyUTIMWRHOBWPIQE-UHFFFAOYSA-N
XLogP1.44
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 23407478
2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 23407365
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 23406448
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-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 23407383
1-(azepan-1-yl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23407474
ethyl 3-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23407369
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 23406456
propan-2-yl 3-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23407362
propan-2-yl 2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 23407418
4-ethyl-3-[(4-methylphenyl)sulfonylmethyl]-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole
CID 23407446
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 23406342

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-methoxyethyl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide (CID 23407480) is 2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide is CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)NCCOC.
What is the InChIKey of 2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
The InChIKey is UTIMWRHOBWPIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S2/c1-4-21-15(12-27(23,24)14-7-5-13(2)6-8-14)19-20-17(21)26-11-16(22)18-9-10-25-3/h5-8H,4,9-12H2,1-3H3,(H,18,22).
What are the key properties of 2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 412.54 g/mol, XLogP of 1.44, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-methoxyethyl)acetamide is sourced from PubChem (CID 23407480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).