4-[4-ethyl-5-(isopropylsulfanyl)-4H-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)sulfonyl]piperidine
Basic information
- CAS
672950-65-1- Standard SMILES
CCn1c(SC(C)C)nnc1C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1- InChIKey
OBUDFPHGLHRBOT-UHFFFAOYSA-N- Molecular formula
- C19H28N4O3S2
- Average molar mass
- 424.6 g/mol
Names & identifiers
- Preferred name
- 4-[4-ethyl-5-(isopropylsulfanyl)-4H-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)sulfonyl]piperidine
- IUPAC
- 4-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1-(4-methoxyphenyl)sulfonylpiperidine
- English name
- 4-((4-[4-Ethyl-5-(isopropylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidino)sulfonyl)phenyl methyl ether
- Molecular formula
- C19H28N4O3S2
- Molecular weight
- 424.58
Names & synonyms
672950-65-14-[4-ethyl-5-(isopropylsulfanyl)-4H-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)sulfonyl]piperidine4-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1-(4-methoxyphenyl)sulfonylpiperidine4-[4-ethyl-5-(propan-2-ylsulfanyl)-4H-1,2,4-triazol-3-yl]-1-(4-methoxybenzenesulfonyl)piperidineSMR000168797Oprea1_028326MLS000331279CHEMBL1575314HMS2376K06AKOS0050944025R-13014-(4-Ethyl-5-(isopropylthio)-4H-1,2,4-triazol-3-yl)-1-((4-methoxyphenyl)sulfonyl)piperidine
Show more names
4-((4-[4-Ethyl-5-(isopropylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidino)sulfonyl)phenyl methyl etherPiperidine, 4-[4-ethyl-5-[(1-methylethyl)thio]-4H-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)sulfonyl]-
Database identifiers
- CAS
672950-65-1- ChEMBL
CHEMBL1575314
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 582
Physicochemical properties
- Boiling point
- 613.1 · 613.1±65.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 2.11 · 2.11±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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