Basic information
- CAS
338794-47-1- Standard SMILES
C=CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SCc1ccc(C(=O)OCC)cc1- InChIKey
PXJAABPEDQNUPW-UHFFFAOYSA-N- Molecular formula
- C22H23BrN4O4S2
- Average molar mass
- 551.5 g/mol
- Monoisotopic mass
- 550.03441
Names & identifiers
- Preferred name
- Ethyl 4-[[5-[[(4-bromophenyl)sulfonylamino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
- IUPAC
- ethyl 4-[[5-[[(4-bromophenyl)sulfonylamino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
- English name
- ETHYL 4-(([4-ALLYL-5-(([(4-BROMOPHENYL)SULFONYL]AMINO)METHYL)-4H-1,2,4-TRIAZOL-3-YL]SULFANYL)METHYL)BENZENECARBOXYLATE
- Molecular formula
- C22H23BrN4O4S2
- Molecular weight
- 551.48
Names & synonyms
338794-47-1ethyl 4-[[5-[[(4-bromophenyl)sulfonylamino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoateAKOS0050975576H-438Sethyl 4-({[4-allyl-5-({[(4-bromophenyl)sulfonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzenecarboxylateethyl 4-[({5-[(4-bromobenzenesulfonamido)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]benzoateETHYL 4-(([4-ALLYL-5-(([(4-BROMOPHENYL)SULFONYL]AMINO)METHYL)-4H-1,2,4-TRIAZOL-3-YL]SULFANYL)METHYL)BENZENECARBOXYLATEBenzoic acid, 4-[[[5-[[[(4-bromophenyl)sulfonyl]amino]methyl]-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]methyl]-, ethyl ester
Database identifiers
- CAS
338794-47-1- PubChem CID
- 3820358
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 12
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 735
Chemistry & industry
Suppliers2 total
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…