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 163.3
[M+Na]+ 304.08788 173.2
[M-H]- 280.09138 168.5
[M+NH4]+ 299.13248 177.0
[M+K]+ 320.06182 165.4
[M+H-H2O]+ 264.09592 154.3
[M+HCOO]- 326.09686 179.3
[M+CH3COO]- 340.11251 174.5
[M+Na-2H]- 302.07333 164.9
[M]+ 281.09811 163.5
[M]- 281.09921 163.5
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