CID 1598023

2-{[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(4-ethylphenyl)acetamide

Structural Information

Molecular Formula
C25H23ClN4O2S
SMILES
CCC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)OC
InChI
InChI=1S/C25H23ClN4O2S/c1-3-17-4-10-20(11-5-17)27-23(31)16-33-25-29-28-24(18-6-14-22(32-2)15-7-18)30(25)21-12-8-19(26)9-13-21/h4-15H,3,16H2,1-2H3,(H,27,31)
InChIKey
XNMBWMYKUGIANJ-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.12302 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.130296 213.8
[M+Na]+ 501.112238 222.5
[M-H]- 477.115744 223.3
[M+NH4]+ 496.156843 220.4
[M+K]+ 517.086178 213.8
[M+H-H2O]+ 461.120280 202.6
[M+HCOO]- 523.121221 225.0
[M+CH3COO]- 537.136871 221.9
[M+Na-2H]- 499.097686 211.5
[M]+ 478.12247142 220.8
[M]- 478.12356858 220.8
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.