Basic information
- CAS
331837-68-4- Standard SMILES
CCc1nc(SCc2ccc(OC)c(Br)c2)n[nH]1- InChIKey
RCUVEZODGWQEMP-UHFFFAOYSA-N- Molecular formula
- C12H14BrN3OS
- Average molar mass
- 328.23 g/mol
- Monoisotopic mass
- 327.0041
Names & identifiers
- Preferred name
- 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole
- IUPAC
- 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole
Names & synonyms
3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole331837-68-43-((3-bromo-4-methoxybenzyl)thio)-5-ethyl-4H-1,2,4-triazole3-[(3-bromo-4-methoxybenzyl)thio]-5-ethyl-4H-1,2,4-triazoleMLS001173528CHEMBL1507416DTXSID701325838HMS2877D13STK845725AKOS005626422AKOS030514146SMR000538815
Show more names
SR-01000223251SR-01000223251-15-[(3-bromo-4-methoxybenzyl)sulfanyl]-3-ethyl-1H-1,2,4-triazole3-{[(3-Bromo-4-methoxyphenyl)methyl]sulfanyl}-5-ethyl-1H-1,2,4-triazole
Database identifiers
- CAS
331837-68-4- PubChem CID
- 799709
- DTXSID
DTXSID701325838- ChEMBL
CHEMBL1507416
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 76.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 259
Experimental & physicochemical properties
Solubility28.5 [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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