Basic information
- CAS
331837-65-1- Standard SMILES
COc1ccc(CSc2nnc(C)n2N)cc1[N+](=O)[O-]- InChIKey
DJTFNDWOTKSPON-UHFFFAOYSA-N- Molecular formula
- C11H13N5O3S
- Average molar mass
- 295.32 g/mol
- Monoisotopic mass
- 295.07391047
Names & identifiers
- Preferred name
- 3-[(4-Methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
- IUPAC
- 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
Names & synonyms
331837-65-13-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amineCambridge id 5683129MLS000689234CHEMBL1364882SCHEMBL14426678DTXSID701328018HMS2718D06STK841180AKOS005625244SMR000283206AB00093382-01
Show more names
3-((4-methoxy-3-nitrobenzyl)thio)-5-methyl-4H-1,2,4-triazol-4-amine3-[(4-methoxy-3-nitrobenzyl)sulfanyl]-5-methyl-4H-1,2,4-triazol-4-amine3-{[(4-Methoxy-3-nitrophenyl)methyl]sulfanyl}-5-methyl-4H-1,2,4-triazol-4-amine
Database identifiers
- CAS
331837-65-1- PubChem CID
- 799698
- DTXSID
DTXSID701328018- ChEMBL
CHEMBL1364882
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 343
Experimental & physicochemical properties
Solubility28.6 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…