Basic information
- CAS
573697-24-2- Standard SMILES
COc1ccc(-c2nnc(SCc3cccc(OC)c3)n2N)cc1- InChIKey
KBHUPKLENJIJJL-UHFFFAOYSA-N- Molecular formula
- C17H18N4O2S
- Average molar mass
- 342.4 g/mol
- Monoisotopic mass
- 342.115047
Names & identifiers
- Preferred name
- 3-((3-Methoxybenzyl)thio)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-4-ylamine
- IUPAC
- 3-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
- English name
- SALOR-INT L404578-1EA
- Molecular formula
- C17H18N4O2S
- Molecular weight
- 342.42
Names & synonyms
573697-24-2RefChem:4884593-((3-Methoxybenzyl)thio)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-4-ylamine643-140-33-((3-Methoxybenzyl)thio)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-4-amineSTL340225AKOS000910081ST500833593-[(3-methoxybenzyl)sulfanyl]-5-(4-methoxyphenyl)-4H-1,2,4-triazol-4-amine3-[(3-methoxybenzyl)sulfanyl]-5-(4-methoxyphenyl)-4H-1,2,4-triazol-4-ylamine5-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methylthio]-1,2,4-triazole-4-ylamineSALOR-INT L404578-1EA
Show more names
4H-1,2,4-Triazol-4-amine, 3-(4-methoxyphenyl)-5-[[(3-methoxyphenyl)methyl]thio]-
Database identifiers
- CAS
573697-24-2- PubChem CID
- 935005
- EC Number
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 382
Physicochemical properties
- Boiling point
- 576.4 · 576.4±60.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 1.63 · 1.63±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-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
- H315-H319-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Suppliers4 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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