1-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-2-{[4-(2-furylmethyl)-5-hydroxy-4H-1,2,4-triazol-3-yl]sulfanyl}-1-ethanone
6723
Reference
1-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-2-{[4-(2-furylmethyl)-5-hydroxy-4H-1,2,4-triazol-3-yl]sulfanyl}-1-ethanone Structure
Systematic / IUPAC Name: 5-{[2-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]sulfanyl}-4-(2-furylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
ID: Reference6723
Other Names: 3H-1,2,4-Triazol-3-one, 5-{[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]thio}-4-(2-furanylmethyl)-2,4-dihydro-
Formula: C18H17N3O5S
Spectral Data
1-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-2-{[4-(2-furylmethyl)-5-hydroxy-4H-1,2,4-triazol-3-yl]sulfanyl}-1-ethanone mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Q Exactive Orbitrap |
| No. of Spectral Trees | 1 |
| No. of Spectra | 119 |
| Tandem Spectra | MS1, MS2 |
| Ionization Methods | ESI |
| Analyzers | FT |
| Last Modification | 8/14/2017 1:19:00 PM |
Identificators
| InChI | InChI=1S/C18H17N3O5S/c22-14(12-4-5-15-16(9-12)26-8-2-7-25-15)11-27-18-20-19-17(23)21(18)10-13-3-1-6-24-13/h1,3-6,9H,2,7-8,10-11H2,(H,19,23) |
| InChI Key | KUJFYXLJACQGCQ-UHFFFAOYSA-N |
| Canonical SMILES | C1COC2=C(C=C(C=C2)C(=O)CSC3=NNC(=O)N3CC4=CC=CO4)OC1 |
| CAS | |
| Splash | |
| Other Names | 3H-1,2,4-Triazol-3-one, 5-{[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]thio}-4-(2-furanylmethyl)-2,4-dihydro- |