2-phenoxyethyl 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C20H21N3O5S2 — CID 23406154

IUPAC2-phenoxyethyl 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCn1c(CS(=O)(=O)c2ccccc2)nnc1SCC(=O)OCCOc1ccccc1
InChIInChI=1S/C20H21N3O5S2/c1-23-18(15-30(25,26)17-10-6-3-7-11-17)21-22-20(23)29-14-19(24)28-13-12-27-16-8-4-2-5-9-16/h2-11H,12-15H2,1H3
InChIKeyLFFLLXIIZVZOPP-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.50
Rot. Bonds10

About 2-phenoxyethyl 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

2-phenoxyethyl 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 23406154) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-phenoxyethyl 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-phenoxyethyl 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID23406154
Molecular FormulaC20H21N3O5S2
Molecular Weight447.54 g/mol
Exact Mass447.09
IUPAC Name2-phenoxyethyl 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCn1c(CS(=O)(=O)c2ccccc2)nnc1SCC(=O)OCCOc1ccccc1
InChIInChI=1S/C20H21N3O5S2/c1-23-18(15-30(25,26)17-10-6-3-7-11-17)21-22-20(23)29-14-19(24)28-13-12-27-16-8-4-2-5-9-16/h2-11H,12-15H2,1H3
InChIKeyLFFLLXIIZVZOPP-UHFFFAOYSA-N
XLogP2.50
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 23406192
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 23406175
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 23406210
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 23406119
ethyl 2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23406565
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 23406197
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 23406059
ethyl 2-[[2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23406081
2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 23407112
2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 23407197
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 23406095
3-(benzenesulfonylmethyl)-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole
CID 23406938

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of 2-phenoxyethyl 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 23406154) is 2-phenoxyethyl 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for 2-phenoxyethyl 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for 2-phenoxyethyl 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is Cn1c(CS(=O)(=O)c2ccccc2)nnc1SCC(=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is LFFLLXIIZVZOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-23-18(15-30(25,26)17-10-6-3-7-11-17)21-22-20(23)29-14-19(24)28-13-12-27-16-8-4-2-5-9-16/h2-11H,12-15H2,1H3.
What are the key properties of 2-phenoxyethyl 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
2-phenoxyethyl 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 447.54 g/mol, XLogP of 2.50, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 23406154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).