Basic information
- CAS
61598-91-2- Standard SMILES
CC(=O)n1nc(-c2cccc([N+](=O)[O-])c2)nc1C- InChIKey
JYNDDYNPFXYHIY-UHFFFAOYSA-N- Molecular formula
- C11H10N4O3
- Average molar mass
- 246.22 g/mol
- Monoisotopic mass
- 246.07529019
Names & identifiers
- Preferred name
- 1H-1,2,4-Triazole, 1-acetyl-5-methyl-3-(3-nitrophenyl)-
- IUPAC
- 1-[5-methyl-3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
Names & synonyms
61598-91-21-(5-Methyl-3-(3-nitrophenyl)-1H-1,2,4-triazol-1-yl)ethan-1-one1-[5-Methyl-3-(3-nitrophenyl)-1H-1,2,4-triazol-1-yl]ethan-1-one1H-1,2,4-Triazole, 1-acetyl-5-methyl-3-(3-nitrophenyl)-DTXSID40484365
Database identifiers
- CAS
61598-91-2- PubChem CID
- 12284591
- DTXSID
DTXSID40484365
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 93.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 344
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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