CID 1315865

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

Structural Information

Molecular Formula
C19H17F3N4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC(=C3)C(F)(F)F)C
InChI
InChI=1S/C19H17F3N4OS/c1-12-6-8-16(9-7-12)26-13(2)24-25-18(26)28-11-17(27)23-15-5-3-4-14(10-15)19(20,21)22/h3-10H,11H2,1-2H3,(H,23,27)
InChIKey
DJOHDTDBNPCNNT-UHFFFAOYSA-N
Compound name
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.1075 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.11478 192.6
[M+Na]+ 429.09672 202.0
[M-H]- 405.10022 195.5
[M+NH4]+ 424.14132 201.7
[M+K]+ 445.07066 194.5
[M+H-H2O]+ 389.10476 180.4
[M+HCOO]- 451.10570 204.2
[M+CH3COO]- 465.12135 222.8
[M+Na-2H]- 427.08217 191.0
[M]+ 406.10695 192.8
[M]- 406.10805 192.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.