Isopropyl ((4-amino-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-YL)thio)acetate
Basic information
- CAS
577789-92-5- Standard SMILES
CC(C)OC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N- InChIKey
GFGWPDKPMZJDGQ-UHFFFAOYSA-N- Molecular formula
- C13H15ClN4O2S
- Average molar mass
- 326.8 g/mol
- Monoisotopic mass
- 326.0604246
Names & identifiers
- Preferred name
- Isopropyl ((4-amino-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-YL)thio)acetate
- IUPAC
- propan-2-yl 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
Names & synonyms
577789-92-5ISOPROPYL ((4-AMINO-5-(4-CHLOROPHENYL)-4H-1,2,4-TRIAZOL-3-YL)THIO)ACETATERefChem:792109655-708-8Isopropyl 2-((4-amino-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetateSMR000043799MLS000082354CHEMBL1467741HMS2403L03STL302917AKOS002187735ST50083154
Show more names
methylethyl 2-[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-ylthio]acetate[4-amino-5-(4-chloro-phenyl)-4h-[1,2,4]triazol-3-ylsulfanyl]-acetic acid isopropyl esterpropan-2-yl {[4-amino-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
Database identifiers
- CAS
577789-92-5- PubChem CID
- 663111
- ChEMBL
CHEMBL1467741- EC Number
- 655-708-8
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 353
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, 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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