CID 3268539

2-{[4-(2,5-dimethylphenyl)-5-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n-[2-(trifluoromethyl)phenyl]acetamide

Structural Information

Molecular Formula
C25H21F3N4OS
SMILES
CC1=CC(=C(C=C1)C)N2C(=NN=C2SCC(=O)NC3=CC=CC=C3C(F)(F)F)C4=CC=CC=C4
InChI
InChI=1S/C25H21F3N4OS/c1-16-12-13-17(2)21(14-16)32-23(18-8-4-3-5-9-18)30-31-24(32)34-15-22(33)29-20-11-7-6-10-19(20)25(26,27)28/h3-14H,15H2,1-2H3,(H,29,33)
InChIKey
DWZUSKSZOJPDHW-UHFFFAOYSA-N
Compound name
2-[[4-(2,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.13882 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.14610 211.0
[M+Na]+ 505.12804 222.3
[M+NH4]+ 500.17264 214.9
[M+K]+ 521.10198 215.1
[M-H]- 481.13154 212.9
[M+Na-2H]- 503.11349 218.5
[M]+ 482.13827 213.4
[M]- 482.13937 213.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.