CID 1156692

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

Structural Information

Molecular Formula
C24H22ClN5OS
SMILES
CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)CNC4=CC(=CC=C4)Cl
InChI
InChI=1S/C24H22ClN5OS/c1-17-10-12-19(13-11-17)27-23(31)16-32-24-29-28-22(30(24)21-8-3-2-4-9-21)15-26-20-7-5-6-18(25)14-20/h2-14,26H,15-16H2,1H3,(H,27,31)
InChIKey
JROBJUCYZGWPKS-UHFFFAOYSA-N
Compound name
2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.12335 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.13063 209.7
[M+Na]+ 486.11257 225.2
[M+NH4]+ 481.15717 216.7
[M+K]+ 502.08651 215.3
[M-H]- 462.11607 217.7
[M+Na-2H]- 484.09802 220.7
[M]+ 463.12280 214.9
[M]- 463.12390 214.9
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.