Basic information
- CAS
116850-71-6- Standard SMILES
Cc1ccc(-c2nnc(S(C)=O)n2C)cc1- InChIKey
ITHHMPLHGBBWAA-UHFFFAOYSA-N- Molecular formula
- C11H13N3OS
- Average molar mass
- 235.31 g/mol
- Monoisotopic mass
- 235.07793322
Names & identifiers
- Preferred name
- 3-(Methanesulfinyl)-4-methyl-5-(4-methylphenyl)-4H-1,2,4-triazole
- IUPAC
- 4-methyl-3-(4-methylphenyl)-5-methylsulfinyl-1,2,4-triazole
Names & synonyms
116850-71-6DTXSID109221833-(Methanesulfinyl)-4-methyl-5-(4-methylphenyl)-4H-1,2,4-triazoleRefChem:1067168DTXCID5013510694-Methyl-3-(methylsulfinyl)-5-(p-tolyl)-4H-1,2,4-triazole4-Methyl-3-(4-methylphenyl)-5-(methylsulfinyl)-4H-1,2,4-triazole4H-1,2,4-Triazole, 4-methyl-3-(4-methylphenyl)-5-(methylsulfinyl)-CHEMBL279465
Database identifiers
- CAS
116850-71-6- PubChem CID
- 3088015
- DTXSID
DTXSID10922183- ChEMBL
CHEMBL279465- Nikkaji
- J577.054H
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 67 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 266
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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