Basic information
- CAS
537703-71-2- Standard SMILES
C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1ccc(Br)cc1- InChIKey
ILJRLMCNEAYIEA-UHFFFAOYSA-N- Molecular formula
- C21H21BrN4OS
- Average molar mass
- 457.4 g/mol
- Monoisotopic mass
- 456.06195
Names & identifiers
- Preferred name
- 2-((4-Allyl-5-(4-BR-PH)-4H-1,2,4-triazol-3-YL)thio)-N-(2,4-dimethyl-PH)acetamide
- IUPAC
- 2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
- English name
- 2-((4-Allyl-5-(4-Br-Ph)-4H-1,2,4-triazol-3-yl)thio)-N-(2,4-dimethyl-Ph)acetamide
- Molecular formula
- C21H21BrN4OS
- Molecular weight
- 457.39
Names & synonyms
AKOS0038945702-((4-ALLYL-5-(4-BR-PH)-4H-1,2,4-TRIAZOL-3-YL)THIO)-N-(2,4-DIMETHYL-PH)ACETAMIDEAcetamide, 2-[[5-(4-bromophenyl)-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]-N-(2,4-dimethylphenyl)-
Database identifiers
- CAS
537703-71-2- PubChem CID
- 5113319
- EC Number
- 122-569-5
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 85.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 529
Physicochemical properties
- Density
- 1.379 · 1.379±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.022 · 13.022±0.70(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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