6-((3-Methylbenzyl)thio)-1,2,4-triazine-3,5(2H,4H)-dione
Basic information
- CAS
307508-94-7- Standard SMILES
Cc1cccc(CSc2n[nH]c(=O)[nH]c2=O)c1- InChIKey
RULXQVJLHLQZKJ-UHFFFAOYSA-N- Molecular formula
- C11H11N3O2S
- Average molar mass
- 249.29 g/mol
- Monoisotopic mass
- 249.05719778
Names & identifiers
- Preferred name
- 6-((3-Methylbenzyl)thio)-1,2,4-triazine-3,5(2H,4H)-dione
- IUPAC
- 6-[(3-methylphenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione
- English name
- 6-((3-Methylbenzyl)thio)-1,2,4-triazine-3,5(2H,4H)-dione
- Molecular formula
- C11H11N3O2S
- Molecular weight
- 249.29
Names & synonyms
6-[(3-methylbenzyl)thio]-1,2,4-triazine-3,5(2H,4H)-dione6-((3-METHYLBENZYL)THIO)-1,2,4-TRIAZINE-3,5(2H,4H)-DIONEAKOS024405636SR-01000219314SR-01000219314-11,2,4-Triazine-3,5(2H,4H)-dione, 6-[[(3-methylphenyl)methyl]thio]-
Database identifiers
- CAS
307508-94-7- PubChem CID
- 728342
- EC Number
- 122-932-8
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 95.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 357
Physicochemical properties
- Density
- 1.424 · 1.424±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 6.832 · 6.832±0.40(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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