Basic information
- CAS
868221-96-9- Standard SMILES
CCCSc1nnc(CSc2nc(C)cc(C)n2)n1C- InChIKey
PBUBDIIWGLMBOB-UHFFFAOYSA-N- Molecular formula
- C13H19N5S2
- Average molar mass
- 309.5 g/mol
- Monoisotopic mass
- 309.10818797
Names & identifiers
- Preferred name
- 4,6-dimethyl-2-(((4-methyl-5-(propylthio)-4H-1,2,4-triazol-3-yl)methyl)thio)pyrimidine
- IUPAC
- 4,6-dimethyl-2-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
Names & synonyms
868221-96-94,6-dimethyl-2-(((4-methyl-5-(propylthio)-4H-1,2,4-triazol-3-yl)methyl)thio)pyrimidine4,6-dimethyl-2-({[4-methyl-5-(propylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}sulfanyl)pyrimidine4,6-dimethyl-2-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidineMLS000624262CHEMBL1610405DTXSID301325048HMS2737C03AKOS024610030SMR000323568AB00621527-02SR-01000015610
Show more names
SR-01000015610-1F1806-0107
Database identifiers
- CAS
868221-96-9- PubChem CID
- 2145181
- DTXSID
DTXSID301325048- ChEMBL
CHEMBL1610405
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 284
Experimental & physicochemical properties
Solubility35.8 [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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