CID 1988612

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

Structural Information

Molecular Formula
C23H21N5O2S
SMILES
CC1=CC=C(C=C1)C2=NN=C(N2N)SCC(=O)NC3=CC=C(C=C3)OC4=CC=CC=C4
InChI
InChI=1S/C23H21N5O2S/c1-16-7-9-17(10-8-16)22-26-27-23(28(22)24)31-15-21(29)25-18-11-13-20(14-12-18)30-19-5-3-2-4-6-19/h2-14H,15,24H2,1H3,(H,25,29)
InChIKey
GHRUJDSCMDLEOC-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.1416 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.14888 201.1
[M+Na]+ 454.13082 215.2
[M+NH4]+ 449.17542 207.3
[M+K]+ 470.10476 207.4
[M-H]- 430.13432 208.5
[M+Na-2H]- 452.11627 211.7
[M]+ 431.14105 205.6
[M]- 431.14215 205.6
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.