3-Methyl-7-[(2-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
Basic information
- CAS
869074-66-8- Standard SMILES
Cc1ccccc1CSc1nn2c(=O)c(C)nnc2s1- InChIKey
YMVFWJJAQMNNLX-UHFFFAOYSA-N- Molecular formula
- C13H12N4OS2
- Average molar mass
- 304.4 g/mol
- Monoisotopic mass
- 304.04525337
Names & identifiers
- Preferred name
- 3-Methyl-7-[(2-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
- IUPAC
- 3-methyl-7-[(2-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
Names & synonyms
869074-66-83-methyl-7-{[(2-methylphenyl)methyl]sulfanyl}-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one3-methyl-7-[(2-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one3-methyl-7-((2-methylbenzyl)thio)-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-oneMLS000624401CHEMBL1540922DTXSID901322711HMS2712G22HMS3447H07AKOS004917852CCG-143248SMR000323703
Show more names
SR-01000017407SR-01000017407-1F1853-0113
Database identifiers
- CAS
869074-66-8- PubChem CID
- 7197239
- DTXSID
DTXSID901322711- ChEMBL
CHEMBL1540922
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 515
Experimental & physicochemical properties
Solubility7.5 [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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