3-(Cinnamylthio)-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-4-amine
Basic information
- CAS
573947-36-1- Standard SMILES
COc1ccc(-c2nnc(SC/C=C/c3ccccc3)n2N)cc1OC- InChIKey
VPOWLSKEUPDGPU-RMKNXTFCSA-N- Molecular formula
- C19H20N4O2S
- Average molar mass
- 368.5 g/mol
- Monoisotopic mass
- 368.13069707
Names & identifiers
- Preferred name
- 3-(Cinnamylthio)-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-4-amine
- IUPAC
- 3-(3,4-dimethoxyphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-4-amine
Names & synonyms
3-(Cinnamylthio)-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-4-amine573947-36-1RefChem:494721643-320-1STL340618AKOS000882785ST500843683-((2E)-3-phenylprop-2-enylthio)-5-(3,4-dimethoxyphenyl)-1,2,4-triazole-4-ylam ine3-(3,4-dimethoxyphenyl)-5-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}-4H-1,2,4-triazol-4-amine
Database identifiers
- CAS
573947-36-1- PubChem CID
- 5920197
- EC Number
- 643-320-1
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 447
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%)
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Compound notes
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