CID 1887545

2-{[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(5-chloro-2-methylphenyl)acetamide

Structural Information

Molecular Formula
C28H29ClN4O2S
SMILES
CC1=C(C=C(C=C1)Cl)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)C4=CC=C(C=C4)C(C)(C)C
InChI
InChI=1S/C28H29ClN4O2S/c1-18-6-11-21(29)16-24(18)30-25(34)17-36-27-32-31-26(19-7-9-20(10-8-19)28(2,3)4)33(27)22-12-14-23(35-5)15-13-22/h6-16H,17H2,1-5H3,(H,30,34)
InChIKey
PLTPDVWYKKXSOY-UHFFFAOYSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

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References

0
Patents

520.17 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.17728 229.9
[M+Na]+ 543.15922 245.6
[M+NH4]+ 538.20382 236.0
[M+K]+ 559.13316 236.5
[M-H]- 519.16272 236.7
[M+Na-2H]- 541.14467 239.2
[M]+ 520.16945 235.1
[M]- 520.17055 235.1
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.