Basic information
- CAS
476448-97-2- Standard SMILES
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)n2CC)cc1- InChIKey
ZLZAAJOOEVUDRL-UHFFFAOYSA-N- Molecular formula
- C24H27N5O5S
- Average molar mass
- 497.6 g/mol
- Monoisotopic mass
- 497.17329015
Names & identifiers
- Preferred name
- Ethyl 4-[[2-[[4-ethyl-5-[[(4-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
- IUPAC
- ethyl 4-[[2-[[4-ethyl-5-[[(4-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
- English name
- ethyl 4-({[(4-ethyl-5-{[(4-methoxybenzoyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
- Molecular formula
- C24H27N5O5S
- Molecular weight
- 497.57
Names & synonyms
ethyl 4-({[(4-ethyl-5-{[(4-methoxybenzoyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoateCHEMBL1551846HMS1830M01STK115383AKOS000370090NCGC00110413-01ethyl 4-[[2-[[4-ethyl-5-[[(4-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoateAR-196/42202331C592-1984F0528-0617ethyl 4-(2-((4-ethyl-5-((4-methoxybenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoateethyl 4-[({[4-ethyl-5-({[(4-methoxyphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
Show more names
Benzoic acid, 4-[[2-[[4-ethyl-5-[[(4-methoxybenzoyl)amino]methyl]-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]-, ethyl ester
ethyl 4-[2-({4-ethyl-5-[(4-methoxybenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate
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
- 35
- Formal charge
- 0
- Complexity
- 698
Physicochemical properties
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- 12.48 · 12.48±0.70(Predicted)
Chemistry & industry
Suppliers2 total
SPECS[email protected]
VITAS-BB—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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