1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-((5-(4-ethoxybenzyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)ethanone
Basic information
- CAS
326014-77-1- Standard SMILES
CCOc1ccc(Cc2nnc(SCC(=O)c3ccc4c(c3)OCCO4)n2-c2ccc(OC)cc2)cc1- InChIKey
SPCQEWXRBDPODB-UHFFFAOYSA-N- Molecular formula
- C28H27N3O5S
- Average molar mass
- 517.6 g/mol
- Monoisotopic mass
- 517.16714214
Names & identifiers
- Preferred name
- 1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-((5-(4-ethoxybenzyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)ethanone
- IUPAC
- 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
- English name
- 1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-((5-(4-ethoxybenzyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)ethan-1-one
- Molecular formula
- C28H27N3O5S
- Molecular weight
- 517.6
Names & synonyms
326014-77-11-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-((5-(4-ethoxybenzyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)ethanoneF0790-00531-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-({5-[(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-one1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[5-(4-ethoxybenzyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanoneSMSSF-0060863AKOS0036243591-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanoneAF-399/147370381-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{5-[(p-ethoxyphenyl)methyl]-4-(p-methoxyphenyl)-4H-1,2,4-triazol-3-ylthio}-1-ethanone1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-((5-(4-ethoxybenzyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)ethan-1-oneEthanone, 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio]-
Database identifiers
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 716
Physicochemical properties
- Boiling point
- 746.1 · 746.1±70.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 1.15 · 1.15±0.10(Predicted)
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, P273, 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
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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