5-Methylsulfonyl-3-nitro-1-(3-phenylpropyl)-1,2,4-triazole
Basic information
- CAS
666208-46-4- Standard SMILES
CS(=O)(=O)c1nc([N+](=O)[O-])nn1CCCc1ccccc1- InChIKey
MOIKHYXSJHNKQJ-UHFFFAOYSA-N- Molecular formula
- C12H14N4O4S
- Average molar mass
- 310.33 g/mol
- Monoisotopic mass
- 310.07357611
Names & identifiers
- Preferred name
- 5-Methylsulfonyl-3-nitro-1-(3-phenylpropyl)-1,2,4-triazole
- IUPAC
- 5-methylsulfonyl-3-nitro-1-(3-phenylpropyl)-1,2,4-triazole
Names & synonyms
5-methylsulfonyl-3-nitro-1-(3-phenylpropyl)-1,2,4-triazole666208-46-4MLS001178936SMR0004771853-nitro-5-(methylsulfonyl)-1-(3-phenylpropyl)-1H-1,2,4-triazolecid_834027CHEMBL1709150BDBM71283DTXSID001326447HMS2806E11AKOS022121296MLS-0395973.0001
Show more names
AN-465/418606865-mesyl-3-nitro-1-(3-phenylpropyl)-1,2,4-triazole5-(Methanesulfonyl)-3-nitro-1-(3-phenylpropyl)-1H-1,2,4-triazole5-(methylsulfonyl)-3-nitro-1-(3-phenylpropyl)-1H-1,2,4-triazole
Database identifiers
- CAS
666208-46-4- PubChem CID
- 834027
- DTXSID
DTXSID001326447- ChEMBL
CHEMBL1709150
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 453
Experimental & physicochemical properties
Solubility37.6 [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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