4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-2-methyl-5-nitro-1H-imidazole
Basic information
- CAS
799825-19-7- Standard SMILES
COc1ccc(CSc2nc(C)[nH]c2[N+](=O)[O-])cc1[N+](=O)[O-]- InChIKey
CSHGWGJRJYZJHD-UHFFFAOYSA-N- Molecular formula
- C12H12N4O5S
- Average molar mass
- 324.31 g/mol
- Monoisotopic mass
- 324.05284067
Names & identifiers
- Preferred name
- 4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-2-methyl-5-nitro-1H-imidazole
- IUPAC
- 4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-2-methyl-5-nitro-1H-imidazole
Names & synonyms
4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-2-methyl-5-nitro-1H-imidazole799825-19-7MLS000769359CHEMBL1353098DTXSID901323052HMS2793D15STK550133AKOS005477425SMR0004340935-((4-methoxy-3-nitrobenzyl)thio)-2-methyl-4-nitro-1H-imidazole5-(4-Methoxy-3-nitro-benzylsulfanyl)-2-methyl-4-nitro-1H-imidazole5-[(4-methoxy-3-nitrobenzyl)sulfanyl]-2-methyl-4-nitro-1H-imidazole
Show more names
4-{[(4-Methoxy-3-nitrophenyl)methyl]sulfanyl}-2-methyl-5-nitro-1H-imidazole
Database identifiers
- CAS
799825-19-7- PubChem CID
- 3776019
- DTXSID
DTXSID901323052- ChEMBL
CHEMBL1353098
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 155 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 415
Experimental & physicochemical properties
Solubility3.2 [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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