Basic information
- CAS
5991-46-8- Standard SMILES
O=c1cnn(Cc2ccccc2)c(=O)[nH]1- InChIKey
ODZYNEQCDJBCAX-UHFFFAOYSA-N- Molecular formula
- C10H9N3O2
- Average molar mass
- 203.2 g/mol
- Monoisotopic mass
- 203.06947654
Names & identifiers
- Preferred name
- Zinc00146377
- IUPAC
- 2-benzyl-1,2,4-triazine-3,5-dione
- English name
- 1,2,4-Triazine-3,5(2H,4H)-dione, 2-(phenylmethyl)-
- Molecular formula
- C10H9N3O2
- Molecular weight
- 203.2
Names & synonyms
5991-46-8ZINC00146377DTXSID20352679RefChem:388642DTXCID403037442-benzyl-1,2,4-triazine-3,5(2H,4H)-dioneCHEMBL819722-benzyl-1,2,4-triazine-3,5-dioneOprea1_598169SCHEMBL30020048BDBM50022449AKOS002345520
Show more names
1,2,4-Triazine-3,5(2H,4H)-dione, 2-(phenylmethyl)-
2-Benzyl-2H-[1,2,4]triazine-3,5-dioneAG-690/11665225
Database identifiers
- CAS
5991-46-8- PubChem CID
- 732243
- DTXSID
DTXSID20352679- ChEMBL
CHEMBL81972
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 61.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 295
Physicochemical properties
- Melting point
- 182 · 182-183 °C
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- 8.38 · 8.38±0.20(Predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
OTAVA-BB[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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