CID 3769007

2-{[5-(1h-1,2,3-benzotriazol-1-ylmethyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n-[3-(trifluoromethyl)phenyl]acetamide

Structural Information

Molecular Formula
C24H18F3N7OS
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC(=C3)C(F)(F)F)CN4C5=CC=CC=C5N=N4
InChI
InChI=1S/C24H18F3N7OS/c25-24(26,27)16-7-6-8-17(13-16)28-22(35)15-36-23-31-30-21(34(23)18-9-2-1-3-10-18)14-33-20-12-5-4-11-19(20)29-32-33/h1-13H,14-15H2,(H,28,35)
InChIKey
VWPBVMQTQUSAAW-UHFFFAOYSA-N
Compound name
2-[[5-(benzotriazol-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.12457 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.13185 204.2
[M+Na]+ 532.11379 215.6
[M+NH4]+ 527.15839 207.1
[M+K]+ 548.08773 211.5
[M-H]- 508.11729 204.7
[M+Na-2H]- 530.09924 211.9
[M]+ 509.12402 206.1
[M]- 509.12512 206.1
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.