6-[(2,5-dichlorobenzyl)sulfanyl]-1,2,4-triazine-3,5(2H,4H)-dione
Basic information
- CAS
302552-26-7- Standard SMILES
O=c1[nH]nc(SCc2cc(Cl)ccc2Cl)c(=O)[nH]1- InChIKey
OUBXJHVATJQDKN-UHFFFAOYSA-N- Molecular formula
- C10H7Cl2N3O2S
- Average molar mass
- 304.15 g/mol
- Monoisotopic mass
- 302.963603
Names & identifiers
- Preferred name
- 6-[(2,5-dichlorobenzyl)sulfanyl]-1,2,4-triazine-3,5(2H,4H)-dione
- IUPAC
- 6-[(2,5-dichlorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione
- English name
- 6-[(2,5-dichlorobenzyl)sulfanyl]-1,2,4-triazine-3,5(2H,4H)-dione
- Molecular formula
- C10H7Cl2N3O2S
- Molecular weight
- 304.15
Names & synonyms
302552-26-76-[(2,5-dichlorobenzyl)sulfanyl]-1,2,4-triazine-3,5(2H,4H)-dione6-[(2,5-dichlorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione6-((2,5-DICHLOROBENZYL)THIO)-1,2,4-TRIAZINE-3,5(2H,4H)-DIONEMLS000777016CHEMBL1575113DTXSID101323896HMS2757H20STK857708AKOS002262682AKOS005633443SMR000413406
Show more names
1,2,4-Triazine-3,5(2H,4H)-dione, 6-[[(2,5-dichlorophenyl)methyl]thio]-
AF-399/130440016-[(2,5-dichlorobenzyl)sulfanyl]-1,2,4-triazine-3,5-diol6-(2,5-Dichloro-benzylsulfanyl)-2H-[1,2,4]triazine-3,5-dione6-{[(2,5-Dichlorophenyl)methyl]sulfanyl}-1,2,4-triazine-3,5(2H,4H)-dione
Database identifiers
- CAS
302552-26-7- PubChem CID
- 717993
- DTXSID
DTXSID101323896- ChEMBL
CHEMBL1575113- EC Number
- 122-117-7
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 95.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 391
Experimental & physicochemical properties
Solubility28.1 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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