CID 1051769

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

Structural Information

Molecular Formula
C18H18ClN5O3S
SMILES
COC1=CC(=CC(=C1)NC(=O)CSC2=NN=C(N2N)C3=CC(=CC=C3)Cl)OC
InChI
InChI=1S/C18H18ClN5O3S/c1-26-14-7-13(8-15(9-14)27-2)21-16(25)10-28-18-23-22-17(24(18)20)11-4-3-5-12(19)6-11/h3-9H,10,20H2,1-2H3,(H,21,25)
InChIKey
JAOLMZWISMTOBQ-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.08188 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.08916 196.4
[M+Na]+ 442.07110 209.2
[M+NH4]+ 437.11570 202.0
[M+K]+ 458.04504 202.7
[M-H]- 418.07460 200.7
[M+Na-2H]- 440.05655 203.4
[M]+ 419.08133 200.0
[M]- 419.08243 200.0
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.