1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylsulfanyl)propan-2-one
Basic information
- CAS
892152-62-4- Standard SMILES
CC(=O)CSc1nc2n(n1)CCCCC2- InChIKey
XJYWKPJHQRBUEL-UHFFFAOYSA-N- Molecular formula
- C10H15N3OS
- Average molar mass
- 225.31 g/mol
- Monoisotopic mass
- 225.09358328
Names & identifiers
- Preferred name
- 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylsulfanyl)propan-2-one
- IUPAC
- 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylsulfanyl)propan-2-one
- English name
- 1-(6,7,8,9-Tetrahydro-5H-(1,2,4)triazolo(1,5-a)azepin-2-ylthio)acetone
- Molecular formula
- C10H15N3OS
- Molecular weight
- 225.31
Names & synonyms
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylsulfanyl)propan-2-oneAKOS024405503ST512234171-(6,7,8,9-TETRAHYDRO-5H-(1,2,4)TRIAZOLO(1,5-A)AZEPIN-2-YLTHIO)ACETONE2-Propanone, 1-[(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-yl)thio]-
Database identifiers
- CAS
892152-62-4- PubChem CID
- 3608401
- EC Number
- 122-555-9
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 73.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 237
Physicochemical properties
- Boiling point
- 417.216 · 417.216±47.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.344 · 1.344±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.219 · 2.219±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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