Basic information
- CAS
338954-09-9- Standard SMILES
C=CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)n[nH]c1=S- InChIKey
BFSXDOGCKWIMSK-UHFFFAOYSA-N- Molecular formula
- C12H13BrN4O2S2
- Average molar mass
- 389.3 g/mol
- Monoisotopic mass
- 387.96633
Names & identifiers
- Preferred name
- N-[(4-allyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]-4-bromobenzenesulfonamide
- IUPAC
- 4-bromo-N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
- English name
- N-[(4-ALLYL-5-SULFANYL-4H-1,2,4-TRIAZOL-3-YL)METHYL]-4-BROMOBENZENESULFONAMIDE
- Molecular formula
- C12H13BrN4O2S2
- Molecular weight
- 389.29
Names & synonyms
338954-09-9N-[(4-allyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]-4-bromobenzenesulfonamide4-bromo-N-{[4-(prop-2-en-1-yl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]methyl}benzene-1-sulfonamideMFCD00202313Bionet1_001068MLS001195594C12H13BrN4O2S2CHEMBL1727146HMS571B10HMS2994N17AKOS0050947115H-441S
Show more names
Benzenesulfonamide, 4-bromo-N-[[4,5-dihydro-4-(2-propen-1-yl)-5-thioxo-1H-1,2,4-triazol-3-yl]methyl]-
4-bromo-N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamideSMR000672418N-((4-allyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl)-4-bromobenzenesulfonamideN-[(4-allyl-5-thioxo-1H-1,2,4-triazol-3-yl)methyl]-4-bromo-benzenesulfonamide
Database identifiers
- CAS
338954-09-9- PubChem CID
- 1479042
- ChEMBL
CHEMBL1727146
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 536
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers1 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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