1-(5-Bromothiophen-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
Basic information
- CAS
876395-21-0- Standard SMILES
O=C(CSc1nnc(C2CC2)n1C1CC1)c1ccc(Br)s1- InChIKey
JDCHDSOLQPBYNB-UHFFFAOYSA-N- Molecular formula
- C14H14BrN3OS2
- Average molar mass
- 384.3 g/mol
- Monoisotopic mass
- 382.97617
Names & identifiers
- Preferred name
- 1-(5-Bromothiophen-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
- IUPAC
- 1-(5-bromothiophen-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
Names & synonyms
MLS002244981CHEMBL1715155DTXSID901329179HMS3048I10AKOS0090032441-(5-bromothiophen-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanoneSMR001308650AB00754419-01Z901171391-(5-bromothiophen-2-yl)-2-[(4,5-dicyclopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one876395-21-0
Database identifiers
- CAS
876395-21-0- PubChem CID
- 8970535
- DTXSID
DTXSID901329179- ChEMBL
CHEMBL1715155
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 419
Experimental & physicochemical properties
Solubility56.9 [ug/mL] (The mean of the results at pH 7.4)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…