3-{5-[(2,6-dichlorobenzyl)sulfanyl]-4-ethyl-4H-1,2,4-triazol-3-yl}-1-phenyl-4(1H)-pyridazinone
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Basic information
- CAS
478063-62-6- Standard SMILES
CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1nn(-c2ccccc2)ccc1=O- InChIKey
LVYBGEHCDOYCSO-UHFFFAOYSA-N- Molecular formula
- C21H17Cl2N5OS
- Average molar mass
- 458.4 g/mol
- Monoisotopic mass
- 457.0530867
Names & identifiers
- Preferred name
- 3-{5-[(2,6-dichlorobenzyl)sulfanyl]-4-ethyl-4H-1,2,4-triazol-3-yl}-1-phenyl-4(1H)-pyridazinone
- IUPAC
- 3-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-1-phenylpyridazin-4-one
- English name
- 3-(5-[(2,6-DICHLOROBENZYL)SULFANYL]-4-ETHYL-4H-1,2,4-TRIAZOL-3-YL)-1-PHENYL-4(1H)-PYRIDAZINONE
- Molecular formula
- C21H17Cl2N5OS
- Molecular weight
- 458.36
Names & synonyms
478063-62-63-{5-[(2,6-dichlorobenzyl)sulfanyl]-4-ethyl-4H-1,2,4-triazol-3-yl}-1-phenyl-4(1H)-pyridazinone3-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-1-phenylpyridazin-4-one3-(5-{[(2,6-dichlorophenyl)methyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)-1-phenyl-1,4-dihydropyridazin-4-oneMLS000327189Oprea1_864053CHEMBL1461418HMS2308F03AKOS0050989626P-669SSMR0001797353-(5-((2,6-Dichlorobenzyl)thio)-4-ethyl-4H-1,2,4-triazol-3-yl)-1-phenylpyridazin-4(1H)-one
Show more names
3-(5-[(2,6-DICHLOROBENZYL)SULFANYL]-4-ETHYL-4H-1,2,4-TRIAZOL-3-YL)-1-PHENYL-4(1H)-PYRIDAZINONE4(1H)-Pyridazinone, 3-[5-[[(2,6-dichlorophenyl)methyl]thio]-4-ethyl-4H-1,2,4-triazol-3-yl]-1-phenyl-
Database identifiers
Properties
Computed structural propertiesFilling in
- XLogP
- 5
- Topological polar surface area
- 88.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 662
Physicochemical properties
- Boiling point
- 661.7 · 661.7±65.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- -0.16 · -0.16±0.10(Predicted)
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