Isopropyl ((4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-YL)thio)acetate
Basic information
- CAS
573951-09-4- Standard SMILES
COc1ccc(-c2nnc(SCC(=O)OC(C)C)n2N)cc1- InChIKey
GQYRRKZQKKYYDD-UHFFFAOYSA-N- Molecular formula
- C14H18N4O3S
- Average molar mass
- 322.39 g/mol
- Monoisotopic mass
- 322.10996162
Names & identifiers
- Preferred name
- Isopropyl ((4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-YL)thio)acetate
- IUPAC
- propan-2-yl 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
- English name
- SALOR-INT L406813-1EA
- Molecular formula
- C14H18N4O3S
- Molecular weight
- 322.38
Names & synonyms
573951-09-4RefChem:792110Isopropyl ((4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-YL)thio)acetate644-053-3Isopropyl 2-((4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetateisopropyl {[4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetateSTL302929AKOS001402054ST50083351methylethyl 2-[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-ylthio]acetatepropan-2-yl {[4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetateSALOR-INT L406813-1EA
Show more names
Acetic acid, 2-[[4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio]-, 1-methylethyl ester
Database identifiers
- CAS
573951-09-4- PubChem CID
- 936367
- EC Number
- 644-053-3
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 364
Physicochemical properties
- Boiling point
- 516.7 · 516.7±60.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- 1.42 · 1.42±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Suppliers
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Related reactions
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Compound notes
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