Basic information
- CAS
663212-10-0- Standard SMILES
O=C(CSc1n[nH]c(-c2ccccc2)n1)N1CCCC1- InChIKey
LBTKAQHTJIDQHS-UHFFFAOYSA-N- Molecular formula
- C14H16N4OS
- Average molar mass
- 288.37 g/mol
- Monoisotopic mass
- 288.10448232
Names & identifiers
- Preferred name
- 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
- IUPAC
- 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
Names & synonyms
663212-10-02-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone2-(5-Phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-pyrrolidin-1-yl-ethanoneMLS001221342CHEMBL1698758DTXSID101329094HMS2888C04STK117780AKOS000628364SMR000612402Z253993632-[(5-Phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(pyrrolidin-1-yl)ethan-1-one
Show more names
2-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(pyrrolidin-1-yl)ethan-1-one2-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(pyrrolidin-1-yl)ethanone
Database identifiers
- CAS
663212-10-0- PubChem CID
- 893136
- DTXSID
DTXSID101329094- ChEMBL
CHEMBL1698758
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 87.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 329
Experimental & physicochemical properties
Solubility30.1 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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