1-Ethyl-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine
Basic information
- CAS
877789-70-3- Standard SMILES
CCN1CCN(c2nc([N+](=O)[O-])nn2C)CC1- InChIKey
SMXCHOGUNBKEPO-UHFFFAOYSA-N- Molecular formula
- C9H16N6O2
- Average molar mass
- 240.26 g/mol
- Monoisotopic mass
- 240.13347377
Names & identifiers
- Preferred name
- 1-Ethyl-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine
- IUPAC
- 1-ethyl-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine
Names & synonyms
1-ethyl-4-(1-methyl-3-nitro-1H-1,2,4-triazol-5-yl)piperazine1-ethyl-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine877789-70-3MLS000762918CHEMBL1463972DTXSID801328247HMS2778K06STK592331AKOS005514448SMR0004396711-Ethyl-4-(2-methyl-5-nitro-2H-[1,2,4]triazol-3-yl)-piperazine
Database identifiers
- CAS
877789-70-3- PubChem CID
- 3748883
- DTXSID
DTXSID801328247- ChEMBL
CHEMBL1463972
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 83 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 275
Experimental & physicochemical properties
Solubility34.7 [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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