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]+ 479.13030 214.8
[M+Na]+ 501.11224 231.3
[M+NH4]+ 496.15684 221.6
[M+K]+ 517.08618 221.4
[M-H]- 477.11574 222.2
[M+Na-2H]- 499.09769 225.2
[M]+ 478.12247 220.2
[M]- 478.12357 220.2
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.