2-{5-[(2,3,4,5,6-Pentamethylbenzyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}-3-(2-pyridinyl)acrylonitrile
4787
Reference
2-{5-[(2,3,4,5,6-Pentamethylbenzyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}-3-(2-pyridinyl)acrylonitrile Structure
Systematic / IUPAC Name: (2E)-2-{5-[(Pentamethylbenzyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}-3-(2-pyridinyl)acrylonitrile
ID: Reference4787
Other Names: 4H-1,2,4-Triazole-3-acetonitrile, 5-{[(2,3,4,5,6-pentamethylphenyl)methyl]thio}-4-phenyl-α-(2-pyridinylmethylene)-, (αE)-
Formula: C28H27N5S
Spectral Data
2-{5-[(2,3,4,5,6-Pentamethylbenzyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}-3-(2-pyridinyl)acrylonitrile 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 | 117 |
| Tandem Spectra | MS1, MS2 |
| Ionization Methods | ESI |
| Analyzers | FT |
| Last Modification | 5/11/2016 10:57:01 AM |
Identificators
| InChI | InChI=1S/C28H27N5S/c1-18-19(2)21(4)26(22(5)20(18)3)17-34-28-32-31-27(33(28)25-12-7-6-8-13-25)23(16-29)15-24-11-9-10-14-30-24/h6-15H,17H2,1-5H3/b23-15+ |
| InChI Key | RBNJZPYNSHLCOJ-HZHRSRAPSA-N |
| Canonical SMILES | CC1=C(C(=C(C(=C1C)C)CSC2=NN=C(N2C3=CC=CC=C3)C(=CC4=CC=CC=N4)C#N)C)C |
| CAS | |
| Splash | |
| Other Names | 4H-1,2,4-Triazole-3-acetonitrile, 5-{[(2,3,4,5,6-pentamethylphenyl)methyl]thio}-4-phenyl-α-(2-pyridinylmethylene)-, (αE)- |