CID 3623609

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

Structural Information

Molecular Formula
C25H22Cl2N4O3S
SMILES
CC1=CC(=C(C=C1Cl)OC)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)OC
InChI
InChI=1S/C25H22Cl2N4O3S/c1-15-12-21(22(34-3)13-20(15)27)28-23(32)14-35-25-30-29-24(16-4-10-19(33-2)11-5-16)31(25)18-8-6-17(26)7-9-18/h4-13H,14H2,1-3H3,(H,28,32)
InChIKey
YABWSEYFYDBWAY-UHFFFAOYSA-N
Compound name
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

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References

0
Patents

528.079 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.08628 226.0
[M+Na]+ 551.06822 243.0
[M+NH4]+ 546.11282 232.2
[M+K]+ 567.04216 233.1
[M-H]- 527.07172 232.8
[M+Na-2H]- 549.05367 235.0
[M]+ 528.07845 231.5
[M]- 528.07955 231.5
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.