Basic information
- CAS
688778-78-1- Standard SMILES
Cc1cc(C)n2nc(SCc3ccc(F)cc3Cl)nc2n1- InChIKey
ZLZQQOCFBZXLOG-UHFFFAOYSA-N- Molecular formula
- C14H12ClFN4S
- Average molar mass
- 322.8 g/mol
- Monoisotopic mass
- 322.0455234
Names & identifiers
- Preferred name
- 2-[(2-Chloro-4-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
- IUPAC
- 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
Names & synonyms
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidineMLS001177549CHEMBL1424379DTXSID101327131HMS2869E20AKOS001048175688778-78-1SMR000588484SR-01000582987SR-01000582987-1Z144847152-{[(2-Chloro-4-fluorophenyl)methyl]sulfanyl}-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
Database identifiers
- CAS
688778-78-1- PubChem CID
- 757601
- DTXSID
DTXSID101327131- ChEMBL
CHEMBL1424379
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 68.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 364
Experimental & physicochemical properties
Solubility4.7 [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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