Basic information
- CAS
52747-68-9- Standard SMILES
CCCCCCCc1n[nH]c(=S)n1-c1ccccc1Cl- InChIKey
XWCDAEBINFAWNV-UHFFFAOYSA-N- Molecular formula
- C15H20ClN3S
- Average molar mass
- 309.9 g/mol
- Monoisotopic mass
- 309.1066465
Names & identifiers
- Preferred name
- 3H-1,2,4-Triazole-3-thione, 4-(2-chlorophenyl)-5-heptyl-2,4-dihydro-
- IUPAC
- 4-(2-chlorophenyl)-3-heptyl-1H-1,2,4-triazole-5-thione
Names & synonyms
52747-68-93H-1,2,4-Triazole-3-thione, 4-(2-chlorophenyl)-5-heptyl-2,4-dihydro-SCHEMBL11536037DTXSID104804704-(2-Chlorophenyl)-5-heptyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
52747-68-9- PubChem CID
- 12207331
- DTXSID
DTXSID10480470
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 59.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 359
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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