Basic information
- CAS
606958-14-9- Standard SMILES
CCCCOc1ccc(-c2nc3s/c(=C\c4ccccc4[N+](=O)[O-])c(=O)n3n2)cc1- InChIKey
MQZKDRSBUZFXPE-AQTBWJFISA-N- Molecular formula
- C21H18N4O4S
- Average molar mass
- 422.5 g/mol
- Monoisotopic mass
- 422.10487624
Names & identifiers
- Preferred name
- (5Z)-2-(4-Butoxyphenyl)-5-(2-nitrobenzylidene)(1,3)thiazolo(3,2-B)(1,2,4)triazol-6(5H)-one
- IUPAC
- (5Z)-2-(4-butoxyphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Names & synonyms
606958-14-9(5Z)-2-(4-butoxyphenyl)-5-(2-nitrobenzylidene)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one(5Z)-2-(4-Butoxyphenyl)-5-(2-nitrobenzylidene)(1,3)thiazolo(3,2-B)(1,2,4)triazol-6(5H)-oneRefChem:404526645-827-32-(4-butoxyphenyl)-5-(2-nitrobenzylidene)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one2-(4-Butoxyphenyl)-5-(2-nitrobenzylidene)thiazolo[3,2-b][1,2,4]triazol-6(5H)-oneSTK814553AKOS001675272(5Z)-2-(4-butoxyphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Database identifiers
- CAS
606958-14-9- PubChem CID
- 2188762
- EC Number
- 645-827-3
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 662
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%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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