ethyl 2-[4-methyl-5-[2-oxo-2-(2-phenoxyethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate

C17H22N4O4S — CID 17489237

IUPACethyl 2-[4-methyl-5-[2-oxo-2-(2-phenoxyethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCC(=O)NCCOc2ccccc2)n1C
InChIInChI=1S/C17H22N4O4S/c1-3-24-16(23)11-14-19-20-17(21(14)2)26-12-15(22)18-9-10-25-13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3,(H,18,22)
InChIKeyWHFGFDPDKHIKJK-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.21
Rot. Bonds10

About ethyl 2-[4-methyl-5-[2-oxo-2-(2-phenoxyethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate

ethyl 2-[4-methyl-5-[2-oxo-2-(2-phenoxyethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate (PubChem CID 17489237) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl 2-[4-methyl-5-[2-oxo-2-(2-phenoxyethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-methyl-5-[2-oxo-2-(2-phenoxyethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
PubChem CID17489237
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Nameethyl 2-[4-methyl-5-[2-oxo-2-(2-phenoxyethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCC(=O)NCCOc2ccccc2)n1C
InChIInChI=1S/C17H22N4O4S/c1-3-24-16(23)11-14-19-20-17(21(14)2)26-12-15(22)18-9-10-25-13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3,(H,18,22)
InChIKeyWHFGFDPDKHIKJK-UHFFFAOYSA-N
XLogP1.21
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-methyl-5-[2-oxo-2-(2-phenoxyethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387389
ethyl 2-[5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387371
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 17410478
ethyl 2-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 9387386
2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 135590046
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 78801003
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 40663614
ethyl 2-[5-[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387363
N-(2-phenoxyethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8535303
N-[2-(3-methylphenoxy)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40738965
2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 17305368
2-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126347475

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methyl-5-[2-oxo-2-(2-phenoxyethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-methyl-5-[2-oxo-2-(2-phenoxyethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate (CID 17489237) is ethyl 2-[4-methyl-5-[2-oxo-2-(2-phenoxyethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-methyl-5-[2-oxo-2-(2-phenoxyethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-methyl-5-[2-oxo-2-(2-phenoxyethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nnc(SCC(=O)NCCOc2ccccc2)n1C.
What is the InChIKey of ethyl 2-[4-methyl-5-[2-oxo-2-(2-phenoxyethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate?
The InChIKey is WHFGFDPDKHIKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-3-24-16(23)11-14-19-20-17(21(14)2)26-12-15(22)18-9-10-25-13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3,(H,18,22).
What are the key properties of ethyl 2-[4-methyl-5-[2-oxo-2-(2-phenoxyethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate?
ethyl 2-[4-methyl-5-[2-oxo-2-(2-phenoxyethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate has a molecular weight of 378.45 g/mol, XLogP of 1.21, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methyl-5-[2-oxo-2-(2-phenoxyethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 17489237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).