CID 1416097

N-(3-chloro-2-methylphenyl)-2-{[4-(4-ethoxyphenyl)-5-(pyridin-3-yl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetamide

Structural Information

Molecular Formula
C24H22ClN5O2S
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C(=CC=C3)Cl)C)C4=CN=CC=C4
InChI
InChI=1S/C24H22ClN5O2S/c1-3-32-19-11-9-18(10-12-19)30-23(17-6-5-13-26-14-17)28-29-24(30)33-15-22(31)27-21-8-4-7-20(25)16(21)2/h4-14H,3,15H2,1-2H3,(H,27,31)
InChIKey
JLKCRXYVDIFBTA-UHFFFAOYSA-N
Compound name
N-(3-chloro-2-methylphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.1183 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.12558 212.5
[M+Na]+ 502.10752 221.5
[M-H]- 478.11102 220.8
[M+NH4]+ 497.15212 217.6
[M+K]+ 518.08146 212.8
[M+H-H2O]+ 462.11556 200.7
[M+HCOO]- 524.11650 222.6
[M+CH3COO]- 538.13215 220.2
[M+Na-2H]- 500.09297 210.7
[M]+ 479.11775 219.4
[M]- 479.11885 219.4
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.