Basic information
- CAS
825657-71-4- Standard SMILES
CCOC(=O)c1cccc(NC(=O)CSc2nnc(C(C)NC(=O)Cc3ccc(OC)cc3)n2C)c1- InChIKey
HDLKVERCAMNQTE-UHFFFAOYSA-N- Molecular formula
- C25H29N5O5S
- Average molar mass
- 511.6 g/mol
- Monoisotopic mass
- 511.18894022
Names & identifiers
- Preferred name
- ethyl 3-[({[5-(1-{[(4-methoxyphenyl)acetyl]amino}ethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
- IUPAC
- ethyl 3-[[2-[[5-[1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Names & synonyms
825657-71-4ethyl 3-[({[5-(1-{[(4-methoxyphenyl)acetyl]amino}ethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoateEthyl 3-[[2-[[5-[1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]-4-methyl-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]benzoateDTXSID701106036STK230252AKOS003666449AKOS022068717ethyl 3-[[2-[[5-[1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoateethyl 3-[({[5-(1-{[(4-methoxyphenyl)acetyl]amino}ethyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate
Database identifiers
- CAS
825657-71-4- PubChem CID
- 2969729
- DTXSID
DTXSID701106036
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 150 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 12
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 736
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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