Basic information
- CAS
51646-15-2- Standard SMILES
Cc1cc(C)n2nc(SCc3ccccc3)nc2n1- InChIKey
CVADWGBJCPOJPF-UHFFFAOYSA-N- Molecular formula
- C14H14N4S
- Average molar mass
- 270.35 g/mol
- Monoisotopic mass
- 270.09391764
Names & identifiers
- Preferred name
- 2-Benzylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
- IUPAC
- 2-benzylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
Names & synonyms
51646-15-22-(Benzylthio)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine2-Benzylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine2-(benzylsulfanyl)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidineHMS2785N04MLS000763048CHEMBL135701SCHEMBL9831286DTXSID80351421CVADWGBJCPOJPF-UHFFFAOYSA-NSTK741320AKOS001347756
Show more names
CCG-274136UPCMLD0ENAT5750356:001SMR000439452EU-0018598E89240SR-01000524396SR-01000524396-1Z14490268
Database identifiers
- CAS
51646-15-2- PubChem CID
- 699679
- DTXSID
DTXSID80351421- ChEMBL
CHEMBL135701
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 68.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 295
Experimental & physicochemical properties
Solubility36.5 [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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