3-(4-Chlorophenyl)-4-(4-methylphenyl)-5-((4-nitrobenzyl)thio)-4H-1,2,4-triazole
Basic information
- CAS
477330-92-0- Standard SMILES
Cc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(Cl)cc2)cc1- InChIKey
FZOHUMPKWQGZTE-UHFFFAOYSA-N- Molecular formula
- C22H17ClN4O2S
- Average molar mass
- 436.9 g/mol
- Monoisotopic mass
- 436.0760747
Names & identifiers
- Preferred name
- 3-(4-Chlorophenyl)-4-(4-methylphenyl)-5-((4-nitrobenzyl)thio)-4H-1,2,4-triazole
- IUPAC
- 3-(4-chlorophenyl)-4-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
- English name
- SALOR-INT L244538-1EA
- Molecular formula
- C22H17ClN4O2S
- Molecular weight
- 436.91
Names & synonyms
477330-92-0RefChem:4929083-(4-Chlorophenyl)-4-(4-methylphenyl)-5-((4-nitrobenzyl)thio)-4H-1,2,4-triazole650-510-83-(4-Chlorophenyl)-5-((4-nitrobenzyl)thio)-4-(p-tolyl)-4H-1,2,4-triazoleZINC18333223-(4-chlorophenyl)-4-(4-methylphenyl)-5-[(4-nitrobenzyl)sulfanyl]-4H-1,2,4-triazoleMFCD03223620STK038477ZINC01833322AKOS002174179ZINC000001833322
Show more names
SALOR-INT L244538-1EA4H-1,2,4-Triazole, 3-(4-chlorophenyl)-4-(4-methylphenyl)-5-[[(4-nitrophenyl)methyl]thio]-
ST50060355Cc1ccc(cc1)n1c(SCc2ccc(cc2)(N+)(=O)(O))nnc1c1ccc(cc1)Cl3(4CHLOROPHENYL)5((4NITROBENZYL)THIO)4(PTOLYL)4H124TRIAZOLE3(4CHLOROPHENYL)4(4METHYLPHENYL)5(((4NITROPHENYL)METHYL)SULFANYL)4H124TRIAZOLE3(4CHLOROPHENYL)4(4METHYLPHENYL)5((4NITROBENZYL)SULFANYL)4H124TRIAZOLE3(4CHLOROPHENYL)4(4METHYLPHENYL)5((4NITROPHENYL)METHYLSULFANYL)124TRIAZOLE5(4CHLOROPHENYL)4(4METHYLPHENYL)3((4NITROPHENYL)METHYLTHIO)124TRIAZOLE5-(4-chlorophenyl)-4-(4-methylphenyl)-3-[(4-nitrophenyl)methylthio]-1,2,4-tria zole
Database identifiers
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 556
Physicochemical properties
- Boiling point
- 651 · 651.0±65.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 0.18 · 0.18±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 413 · H413-H315-H335-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H413-H315-H335-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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