CID 1889385

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

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References

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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.

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No literature data available for this compound.

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No patent data available for this compound.