Ethyl 2-[[5-[[(4-bromophenyl)sulfonylamino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
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Basic information
- CAS
338794-58-4- Standard SMILES
CCOC(=O)C(C)Sc1nnc(CNS(=O)(=O)c2ccc(Br)cc2)n1CC- InChIKey
BDKBMDAXWQRBBQ-UHFFFAOYSA-N- Molecular formula
- C16H21BrN4O4S2
- Average molar mass
- 477.4 g/mol
Names & identifiers
- Preferred name
- Ethyl 2-[[5-[[(4-bromophenyl)sulfonylamino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
- IUPAC
- ethyl 2-[[5-[[(4-bromophenyl)sulfonylamino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
- English name
- Ethyl 2-([5-(([(4-bromophenyl)sulfonyl]amino)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl)propanoate
- Molecular formula
- C16H21BrN4O4S2
- Molecular weight
- 477.4
Names & synonyms
338794-58-4Ethyl 2-[[5-[[(4-bromophenyl)sulfonylamino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoateethyl 2-{[5-({[(4-bromophenyl)sulfonyl]amino}methyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoateethyl 2-({5-[(4-bromobenzenesulfonamido)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)propanoateAKOS0050972466H-460SEthyl 2-((5-(((4-bromophenyl)sulfonamido)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)propanoateethyl2-({5-[(4-bromobenzenesulfonamido)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)propanoateEthyl 2-([5-(([(4-bromophenyl)sulfonyl]amino)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl)propanoatePropanoic acid, 2-[[5-[[[(4-bromophenyl)sulfonyl]amino]methyl]-4-ethyl-4H-1,2,4-triazol-3-yl]thio]-, ethyl ester
Database identifiers
- CAS
338794-58-4
Properties
Computed structural propertiesFilling in
- XLogP
- 2.4
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 581
Physicochemical properties
- Boiling point
- 613.7 · 613.7±65.0 °C(Predicted)
- Density
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- pka
- 8.34 · 8.34±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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