Basic information
- CAS
539805-24-8- Standard SMILES
COc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1- InChIKey
XRWKYABVIBLLAC-UHFFFAOYSA-N- Molecular formula
- C23H19BrN4O2S
- Average molar mass
- 495.4 g/mol
- Monoisotopic mass
- 494.04121
Names & identifiers
- Preferred name
- 2-((5-(4-Bromo-PH)-4-PH-4H-1,2,4-triazol-3-YL)thio)-N-(4-methoxyphenyl)acetamide
- IUPAC
- 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
- English name
- 2-((5-(4-Bromo-Ph)-4-Ph-4H-1,2,4-triazol-3-yl)thio)-N-(4-methoxyphenyl)acetamide
- Molecular formula
- C23H19BrN4O2S
- Molecular weight
- 495.39
Names & synonyms
AKOS0163617322-((5-(4-BROMO-PH)-4-PH-4H-1,2,4-TRIAZOL-3-YL)THIO)-N-(4-METHOXYPHENYL)ACETAMIDEAcetamide, 2-[[5-(4-bromophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-N-(4-methoxyphenyl)-
Database identifiers
- CAS
539805-24-8- PubChem CID
- 978993
- EC Number
- 121-307-7
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 94.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 564
Physicochemical properties
- Density
- 1.443 · 1.443±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.303 · 12.303±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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