1-(4-Amino-1,2,5-oxadiazol-3-YL)-N'-((E)-{3-ethoxy-4-[(4-methylbenzyl)OX Y]phenyl}methylidene)-4-(1-pyrrolidinylmethyl)-1H-1,2,3-triazole-5-carbo hydrazide
Basic information
- CAS
478251-27-3- Standard SMILES
CCOc1cc(/C=N/NC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)ccc1OCc1ccc(C)cc1- InChIKey
VUBNIHIQOGKCRV-WKULSOCRSA-N- Molecular formula
- C27H31N9O4
- Average molar mass
- 545.6 g/mol
- Monoisotopic mass
- 545.2499005
Names & identifiers
- Preferred name
- 1-(4-Amino-1,2,5-oxadiazol-3-YL)-N'-((E)-{3-ethoxy-4-[(4-methylbenzyl)OX Y]phenyl}methylidene)-4-(1-pyrrolidinylmethyl)-1H-1,2,3-triazole-5-carbo hydrazide
- IUPAC
- 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
Names & synonyms
478251-27-31-(4-AMINO-1,2,5-OXADIAZOL-3-YL)-N'-((E)-(3-ETHOXY-4-((4-METHYLBENZYL)OX Y)PHENYL)METHYLIDENE)-4-(1-PYRROLIDINYLMETHYL)-1H-1,2,3-TRIAZOLE-5-CARBO HYDRAZIDE1-(4-Amino-1,2,5-oxadiazol-3-YL)-N'-((E)-{3-ethoxy-4-[(4-methylbenzyl)OX Y]phenyl}methylidene)-4-(1-pyrrolidinylmethyl)-1H-1,2,3-triazole-5-carbo hydrazideRefChem:424637631-786-9AKOS0244076321-(4-amino-1,2,5-oxadiazol-3-yl)-N'-((E)-{3-ethoxy-4-[(4-methylbenzyl)oxy]phenyl}methylidene)-4-(1-pyrrolidinylmethyl)-1H-1,2,3-triazole-5-carbohydrazide
Database identifiers
- CAS
478251-27-3- PubChem CID
- 9606524
- EC Number
- 631-786-9
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 11
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 824
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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