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 168.4
[M+Na]+ 318.10354 179.6
[M-H]- 294.10704 174.2
[M+NH4]+ 313.14814 182.1
[M+K]+ 334.07748 171.5
[M+H-H2O]+ 278.11158 159.7
[M+HCOO]- 340.11252 184.0
[M+CH3COO]- 354.12817 179.8
[M+Na-2H]- 316.08899 168.0
[M]+ 295.11377 169.8
[M]- 295.11487 169.8
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.