5-(Methylsulfanyl)-1-oxo-2-phenyl-2H-1lambda~5~,2,3-triazole
Basic information
- CAS
77896-51-6- Standard SMILES
CSc1cnn(-c2ccccc2)[n+]1[O-]- InChIKey
MCEBPNGCGPHPLO-UHFFFAOYSA-N- Molecular formula
- C9H9N3OS
- Average molar mass
- 207.25 g/mol
- Monoisotopic mass
- 207.04663309
Names & identifiers
- Preferred name
- 5-(Methylsulfanyl)-1-oxo-2-phenyl-2H-1lambda~5~,2,3-triazole
- IUPAC
- 5-methylsulfanyl-1-oxido-2-phenyltriazol-1-ium
Names & synonyms
DTXSID4031982577896-51-65-(Methylsulfanyl)-1-oxo-2-phenyl-2H-1lambda~5~,2,3-triazoleRefChem:300563DTXCID00270948NSC351163NSC-351163
Database identifiers
- CAS
77896-51-6- PubChem CID
- 336505
- DTXSID
DTXSID40319825
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 68.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 187
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Compound notes
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