CID 2356955

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

Structural Information

Molecular Formula
C17H17N3S
SMILES
CC1=CC(=C(C=C1)N2C(=NNC2=S)CC3=CC=CC=C3)C
InChI
InChI=1S/C17H17N3S/c1-12-8-9-15(13(2)10-12)20-16(18-19-17(20)21)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,21)
InChIKey
XUPOZVFXHIGJQT-UHFFFAOYSA-N
Compound name
3-benzyl-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

295.11432 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.12160 169.3
[M+Na]+ 318.10354 185.5
[M+NH4]+ 313.14814 177.6
[M+K]+ 334.07748 176.5
[M-H]- 294.10704 174.4
[M+Na-2H]- 316.08899 178.5
[M]+ 295.11377 173.7
[M]- 295.11487 173.7
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

No patent data available for this compound.