ethyl 5-methyl-1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carboxylate
Basic information
- CAS
15922-66-4- Standard SMILES
CCOC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C- InChIKey
MWCUXTSZLSCUIV-UHFFFAOYSA-N- Molecular formula
- C12H12N4O4
- Average molar mass
- 276.25 g/mol
- Monoisotopic mass
- 276.08585488
Names & identifiers
- Preferred name
- ethyl 5-methyl-1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carboxylate
- IUPAC
- ethyl 5-methyl-1-(4-nitrophenyl)triazole-4-carboxylate
Names & synonyms
ethyl 5-methyl-1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carboxylate15922-66-4ethyl 5-methyl-1-(4-nitrophenyl)triazole-4-carboxylateMLS000728704CHEMBL1385912DTXSID501319895HMS2683F14STK764084AKOS001369098SMR000306983CS-0288566EU-0019160
Show more names
EN300-87135SR-01000531802SR-01000531802-1Z235333749
Database identifiers
- CAS
15922-66-4- PubChem CID
- 704044
- DTXSID
DTXSID501319895- ChEMBL
CHEMBL1385912
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 365
Experimental & physicochemical properties
Solubility4.5 [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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