Basic information
- CAS
695156-85-5- Standard SMILES
Cc1ccc(OCCn2cncn2)c([N+](=O)[O-])c1- InChIKey
ZWCCMAGAOPVIGE-UHFFFAOYSA-N- Molecular formula
- C11H12N4O3
- Average molar mass
- 248.24 g/mol
- Monoisotopic mass
- 248.09094026
Names & identifiers
- Preferred name
- 1-[2-(4-methyl-2-nitrophenoxy)ethyl]-1H-1,2,4-triazole
- IUPAC
- 1-[2-(4-methyl-2-nitrophenoxy)ethyl]-1,2,4-triazole
Names & synonyms
1-[2-(4-methyl-2-nitrophenoxy)ethyl]-1H-1,2,4-triazole695156-85-51-[2-(4-methyl-2-nitrophenoxy)ethyl]-1,2,4-triazoleCBKinase1_004913CBKinase1_017313MLS000974264CHEMBL1504320DTXSID301319720HMS2828N24AKOS032999409SMR000497840SR-01000270966
Show more names
SR-01000270966-1BRD-K24555092-001-01-7Z1037336534
Database identifiers
- CAS
695156-85-5- PubChem CID
- 976163
- DTXSID
DTXSID301319720- ChEMBL
CHEMBL1504320
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 85.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 284
Experimental & physicochemical properties
Solubility26.2 [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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