Basic information
- CAS
403835-48-3- Standard SMILES
Cc1ccc(C)c(NC(=O)CSc2nncn2C)c1- InChIKey
KHWHSQJCUWXWFK-UHFFFAOYSA-N- Molecular formula
- C13H16N4OS
- Average molar mass
- 276.36 g/mol
- Monoisotopic mass
- 276.10448232
Names & identifiers
- Preferred name
- N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
- IUPAC
- N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Names & synonyms
403835-48-3N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamideN-(2,5-dimethylphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamideN-(2,5-Dimethyl-phenyl)-2-(4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamideF1016-0355MLS001212449CHEMBL1880184DTXSID701325171HMS2828A20SMSSF-0062995AKOS000644225N-(2,5-dimethylphenyl)-2-((4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamide
Show more names
SMR000517631ST51172153Z19814057N-2,5-xylyl(4-methyl-4H-1,2,4-triazol-3-ylthio)acetamide
Database identifiers
- CAS
403835-48-3- PubChem CID
- 2872072
- DTXSID
DTXSID701325171- ChEMBL
CHEMBL1880184
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 85.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 315
Experimental & physicochemical properties
Solubility35.7 [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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