Basic information
- CAS
116850-70-5- Standard SMILES
CSc1nnc(-c2ccc(C)cc2)n1C- InChIKey
OJESHGGRADIJFS-UHFFFAOYSA-N- Molecular formula
- C11H13N3S
- Average molar mass
- 219.31 g/mol
- Monoisotopic mass
- 219.0830186
Names & identifiers
- Preferred name
- 4H-1,2,4-Triazole, 4-methyl-3-(4-methylphenyl)-5-(methylthio)-
- IUPAC
- 4-methyl-3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole
Names & synonyms
116850-70-54H-1,2,4-Triazole, 4-methyl-3-(4-methylphenyl)-5-(methylthio)-4-Methyl-3-(4-methylphenyl)-5-(methylthio)-4H-1,2,4-triazoleDTXSID90151555RefChem:296955DTXCID10740464-Methyl-3-(methylthio)-5-(p-tolyl)-4H-1,2,4-triazole4-methyl-3-(4-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazoleCHEMBL24949AKOS000659895
Database identifiers
- CAS
116850-70-5- PubChem CID
- 817656
- DTXSID
DTXSID90151555- ChEMBL
CHEMBL24949- Nikkaji
- J577.053J
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 56 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 204
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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