3-cyclohexyl-4-[(E)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Basic information
- CAS
487038-74-4- Standard SMILES
CCOc1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S- InChIKey
WDUWGGFQTQDKIU-LDADJPATSA-N- Molecular formula
- C17H22N4OS
- Average molar mass
- 330.4 g/mol
- Monoisotopic mass
- 330.15143251
Names & identifiers
- Preferred name
- 3-cyclohexyl-4-[(E)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
- IUPAC
- 3-cyclohexyl-4-[(E)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
- English name
- 3-cyclohexyl-4-[(E)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
- Molecular formula
- C17H22N4OS
- Molecular weight
- 330.45
Names & synonyms
3-cyclohexyl-4-[(E)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione487038-74-4MLS001164658CHEMBL3192947DTXSID201323706STK846172AKOS005626608AKOS030514943SMR000539734(E)-5-cyclohexyl-4-((2-ethoxybenzylidene)amino)-4H-1,2,4-triazole-3-thiol5-cyclohexyl-4-{[(E)-(2-ethoxyphenyl)methylidene]amino}-4H-1,2,4-triazole-3-thiol5-Cyclohexyl-4-{(E)-[(2-ethoxyphenyl)methylidene]amino}-2,4-dihydro-3H-1,2,4-triazole-3-thione
Show more names
5-CYCLOHEXYL-4-((2-ETHOXYBENZYLIDENE)AMINO)-4H-1,2,4-TRIAZOLE-3-THIOL3H-1,2,4-Triazole-3-thione, 5-cyclohexyl-4-[[(2-ethoxyphenyl)methylene]amino]-2,4-dihydro-
5-cyclohexyl-4-{[(E)-(2-ethoxyphenyl)methylidene]amino}-2,4-dihydro-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
487038-74-4- PubChem CID
- 6859166
- DTXSID
DTXSID201323706- ChEMBL
CHEMBL3192947
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 81.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 473
Experimental & physicochemical properties
Solubility0.2 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 457.184 · 457.184±47.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.271 · 1.271±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.572 · 9.572±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…