Basic information
- CAS
309280-99-7- Standard SMILES
S=c1[nH]nc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1- InChIKey
JHVHAIVKQSTEDZ-UHFFFAOYSA-N- Molecular formula
- C14H15Cl2N3S
- Average molar mass
- 328.3 g/mol
- Monoisotopic mass
- 327.0363741
Names & identifiers
- Preferred name
- 4-cyclohexyl-5-(2,4-dichlorophenyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-cyclohexyl-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
- English name
- 4-cyclohexyl-5-(2,4-dichlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
- Molecular formula
- C14H15Cl2N3S
- Molecular weight
- 328.26
Names & synonyms
4-cyclohexyl-5-(2,4-dichlorophenyl)-4H-1,2,4-triazole-3-thiol309280-99-74-cyclohexyl-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione4-cyclohexyl-5-(2,4-dichlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thioneOprea1_024720SCHEMBL10012614SBB071758STK735600STK794884AKOS001052267AKOS001738532CS-0219454
Show more names
3H-1,2,4-Triazole-3-thione, 4-cyclohexyl-5-(2,4-dichlorophenyl)-2,4-dihydro-
ST50430359EN300-04066AB00714541-01AG-205/12229230AG-205/13061125SR-01000521947SR-01000526035SR-01000521947-1
Database identifiers
- CAS
309280-99-7- PubChem CID
- 696387
- EC Number
- 119-524-7
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 59.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 409
Physicochemical properties
- Boiling point
- 416.7 · 416.7±55.0 °C(Predicted)
- Density
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- pka
- 7.5 · 7.50±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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, 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. 3 (100%)
Chemistry & industry
Suppliers1 total
常州合晶化工有限公司85528066 13775048983 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…