CID 1579609

3-(4-chlorophenyl)-4-(4-methylphenyl)-5-{[3-(trifluoromethyl)benzyl]sulfanyl}-4h-1,2,4-triazole

Structural Information

Molecular Formula
C23H17ClF3N3S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC3=CC(=CC=C3)C(F)(F)F)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H17ClF3N3S/c1-15-5-11-20(12-6-15)30-21(17-7-9-19(24)10-8-17)28-29-22(30)31-14-16-3-2-4-18(13-16)23(25,26)27/h2-13H,14H2,1H3
InChIKey
CQAFFWXJXQMQJV-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-4-(4-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.07837 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.08565 205.8
[M+Na]+ 482.06759 220.0
[M+NH4]+ 477.11219 211.5
[M+K]+ 498.04153 210.6
[M-H]- 458.07109 208.3
[M+Na-2H]- 480.05304 214.3
[M]+ 459.07782 209.3
[M]- 459.07892 209.3
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.