Basic information
- CAS
848300-79-8- Standard SMILES
Nn1cnnc1SCC(=O)N1CCc2ccccc2C1- InChIKey
AVPCNWLQSBDMGE-UHFFFAOYSA-N- Molecular formula
- C13H15N5OS
- Average molar mass
- 289.36 g/mol
- Monoisotopic mass
- 289.09973129
Names & identifiers
- Preferred name
- 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
- IUPAC
- 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
Names & synonyms
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanoneMLS002164574CHEMBL1398666DTXSID301328054HMS3057C08AKOS033893915848300-79-8SMR001246945Z239677932-[(4-Amino-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydroisoquinolin-2(1H)-yl)ethan-1-one
Database identifiers
- CAS
848300-79-8- PubChem CID
- 4855321
- DTXSID
DTXSID301328054- ChEMBL
CHEMBL1398666
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 356
Experimental & physicochemical properties
Solubility37 [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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