4-bromo-N-{[4-methyl-5-(2-propynylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzenesulfonamide
Basic information
- CAS
338421-59-3- Standard SMILES
C#CCSc1nnc(CNS(=O)(=O)c2ccc(Br)cc2)n1C- InChIKey
OIQIWPNWDCBNEF-UHFFFAOYSA-N- Molecular formula
- C13H13BrN4O2S2
- Average molar mass
- 401.3 g/mol
- Monoisotopic mass
- 399.96633
Names & identifiers
- Preferred name
- 4-bromo-N-{[4-methyl-5-(2-propynylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzenesulfonamide
- IUPAC
- 4-bromo-N-[(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
- English name
- 4-BROMO-N-([4-METHYL-5-(2-PROPYNYLSULFANYL)-4H-1,2,4-TRIAZOL-3-YL]METHYL)BENZENESULFONAMIDE
- Molecular formula
- C13H13BrN4O2S2
- Molecular weight
- 401.3
Names & synonyms
338421-59-34-bromo-N-{[4-methyl-5-(2-propynylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzenesulfonamide4-bromo-N-[(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide4-bromo-N-{[4-methyl-5-(prop-2-yn-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzene-1-sulfonamideMLS001195654CHEMBL1309415DTXSID001122435HMS2994P05AKOS0050916564H-423SSMR0006724074-Bromo-N-((4-methyl-5-(prop-2-yn-1-ylthio)-4H-1,2,4-triazol-3-yl)methyl)benzenesulfonamide
Show more names
4-BROMO-N-([4-METHYL-5-(2-PROPYNYLSULFANYL)-4H-1,2,4-TRIAZOL-3-YL]METHYL)BENZENESULFONAMIDEBenzenesulfonamide, 4-bromo-N-[[4-methyl-5-(2-propyn-1-ylthio)-4H-1,2,4-triazol-3-yl]methyl]-
4-Bromo-N-({4-methyl-5-[(prop-2-yn-1-yl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)benzene-1-sulfonamide4-Bromo-N-[[4-methyl-5-(2-propyn-1-ylthio)-4H-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
Database identifiers
- CAS
338421-59-3- PubChem CID
- 3280756
- DTXSID
DTXSID001122435- ChEMBL
CHEMBL1309415
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 508
Physicochemical properties
- Boiling point
- 571.3 · 571.3±60.0 °C(Predicted)
- Density
- 1.57 · 1.57±0.1 g/cm3(Predicted)
- pka
- 8.32 · 8.32±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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