3-(1,3-Dithian-2-yl)-4-methyl-5-phenyl-4H-1,2,4-triazole
Basic information
- CAS
219600-05-2- Standard SMILES
Cn1c(-c2ccccc2)nnc1C1SCCCS1- InChIKey
HHZIVUNRPBGHRI-UHFFFAOYSA-N- Molecular formula
- C13H15N3S2
- Average molar mass
- 277.4 g/mol
- Monoisotopic mass
- 277.07073984
Names & identifiers
- Preferred name
- 3-(1,3-Dithian-2-yl)-4-methyl-5-phenyl-4H-1,2,4-triazole
- IUPAC
- 3-(1,3-dithian-2-yl)-4-methyl-5-phenyl-1,2,4-triazole
Names & synonyms
SCHEMBL4394805DTXSID4012009883-(1,3-Dithian-2-yl)-4-methyl-5-phenyl-4H-1,2,4-triazole219600-05-2
Database identifiers
- CAS
219600-05-2- PubChem CID
- 18176583
- DTXSID
DTXSID401200988
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 81.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 265
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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