Basic information
- CAS
4336-33-8- Standard SMILES
N#CCCn1ncc(=O)[nH]c1=O- InChIKey
JXKCHRVBPVVZHZ-UHFFFAOYSA-N- Molecular formula
- C6H6N4O2
- Average molar mass
- 166.14 g/mol
- Monoisotopic mass
- 166.04907545
Names & identifiers
- Preferred name
- 3-(3,5-dioxo-4H-1,2,4-triazin-2-yl)propanenitrile
- IUPAC
- 3-(3,5-dioxo-1,2,4-triazin-2-yl)propanenitrile
Names & synonyms
4336-33-8ST50982144NSC360177CHEMBL4540513DTXSID80320475AKOS022637127NSC-3601773-(3,5-dioxo-4H-1,2,4-triazin-2-yl)propanenitrile3-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)propanenitrile
Database identifiers
- CAS
4336-33-8- PubChem CID
- 338296
- DTXSID
DTXSID80320475- ChEMBL
CHEMBL4540513
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 85.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 287
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…