5-(4-chlorophenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
328556-86-1- Standard SMILES
S=c1[nH]nc(COc2ccc(Cl)cc2)n1C1CCCCC1- InChIKey
CENBNVWUXGWPJQ-UHFFFAOYSA-N- Molecular formula
- C15H18ClN3OS
- Average molar mass
- 323.8 g/mol
- Monoisotopic mass
- 323.0859111
Names & identifiers
- Preferred name
- 5-(4-chlorophenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-[(4-chlorophenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
- English name
- 3H-1,2,4-Triazole-3-thione, 5-[(4-chlorophenoxy)methyl]-4-cyclohexyl-2,4-dihydro-
- Molecular formula
- C15H18ClN3OS
- Molecular weight
- 323.84
Names & synonyms
5-(4-chlorophenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol328556-86-13-[(4-chlorophenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione5-[(4-Chlorophenoxy)methyl]-4-cyclohexyl-4H-1,2,4-triazole-3-thiol5741-13-95-[(4-chlorophenoxy)methyl]-4-cyclohexyl-1,2,4-triazole-3-thiolSMR000116020Oprea1_254411Oprea1_541494MLS000525546CHEMBL1517333DTXSID20972896
Show more names
5-((4-CHLOROPHENOXY)METHYL)-4-CYCLOHEXYL-4H-1,2,4-TRIAZOL-3-YL HYDROSULFIDE3H-1,2,4-Triazole-3-thione, 5-[(4-chlorophenoxy)methyl]-4-cyclohexyl-2,4-dihydro-
HMS2500A14DNA556865-(4-Chloro-phenoxymethyl)-4-cyclohexyl-4H-[1,2,4]triazole-3-thiolSBB079482AKOS000581518CS-0222407ST50426520EN300-111056
Database identifiers
- CAS
328556-86-1、5741-13-9- PubChem CID
- 764372
- DTXSID
DTXSID20972896- ChEMBL
CHEMBL1517333- EC Number
- 168-702-0
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 69 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 404
Physicochemical properties
- Boiling point
- 437.5 · 437.5±51.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 8.16 · 8.16±0.20(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
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Compound notes
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