CID 920433

5-(4-pyridyl)-1h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C7H6N4S
SMILES
C1=CN=CC=C1C2=NC(=S)NN2
InChI
InChI=1S/C7H6N4S/c12-7-9-6(10-11-7)5-1-3-8-4-2-5/h1-4H,(H2,9,10,11,12)
InChIKey
PBTAXYKMCKLQSM-UHFFFAOYSA-N
Compound name
5-pyridin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

129
Patents

178.03131 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.03859 134.9
[M+Na]+ 201.02053 148.2
[M+NH4]+ 196.06513 142.4
[M+K]+ 216.99447 142.0
[M-H]- 177.02403 135.9
[M+Na-2H]- 199.00598 142.0
[M]+ 178.03076 137.3
[M]- 178.03186 137.3
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