Basic information
- CAS
90657-90-2- Standard SMILES
S=c1[nH]nc(-c2cccc(Cl)c2)n1C1CCCCC1- InChIKey
LEIRENIKKZDFIG-UHFFFAOYSA-N- Molecular formula
- C14H16ClN3S
- Average molar mass
- 293.8 g/mol
- Monoisotopic mass
- 293.0753464
Names & identifiers
- Preferred name
- ST4042421
- IUPAC
- 3-(3-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
- English name
- 5-(3-chlorophenyl)-4-cyclohexyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
- Molecular formula
- C14H16ClN3S
- Molecular weight
- 293.81
Names & synonyms
90657-90-2ST4042421DTXSID80351300RefChem:381510DTXCID703023665-(3-chlorophenyl)-4-cyclohexyl-2,4-dihydro-3H-1,2,4-triazole-3-thione3-(3-chlorophenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thioneOprea1_551073STK759122AKOS001737179AG-205/12230127SR-01000522108
Show more names
3H-1,2,4-Triazole-3-thione, 5-(3-chlorophenyl)-4-cyclohexyl-2,4-dihydro-
SR-01000522108-13-(3-chlorophenyl)-4-cyclohexyl-1,2,4-triazoline-5-thione
Database identifiers
- CAS
90657-90-2- PubChem CID
- 696451
- DTXSID
DTXSID80351300
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 59.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 379
Physicochemical properties
- Boiling point
- 398 · 398.0±44.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 8.08 · 8.08±0.20(Predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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