CID 3378810

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

Structural Information

Molecular Formula
C25H24N4OS
SMILES
CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=C(C=CC(=C3)C)C)C4=CC=CC=C4
InChI
InChI=1S/C25H24N4OS/c1-17-10-13-21(14-11-17)26-23(30)16-31-25-28-27-24(20-7-5-4-6-8-20)29(25)22-15-18(2)9-12-19(22)3/h4-15H,16H2,1-3H3,(H,26,30)
InChIKey
JPMRPEJPIGJDTE-UHFFFAOYSA-N
Compound name
2-[[4-(2,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.16708 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.17436 204.4
[M+Na]+ 451.15630 220.6
[M+NH4]+ 446.20090 211.6
[M+K]+ 467.13024 211.1
[M-H]- 427.15980 212.2
[M+Na-2H]- 449.14175 215.3
[M]+ 428.16653 209.6
[M]- 428.16763 209.6
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.