CID 736570

4,5-dibenzyl-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C16H15N3S
SMILES
C1=CC=C(C=C1)CC2=NNC(=S)N2CC3=CC=CC=C3
InChI
InChI=1S/C16H15N3S/c20-16-18-17-15(11-13-7-3-1-4-8-13)19(16)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,20)
InChIKey
ZHRFGHHXGMDPGA-UHFFFAOYSA-N
Compound name
3,4-dibenzyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

281.09866 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.10594 163.7
[M+Na]+ 304.08788 179.3
[M+NH4]+ 299.13248 172.1
[M+K]+ 320.06182 170.2
[M-H]- 280.09138 168.7
[M+Na-2H]- 302.07333 173.7
[M]+ 281.09811 167.9
[M]- 281.09921 167.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe