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]+ 296.121596 168.4
[M+Na]+ 318.103538 179.6
[M-H]- 294.107044 174.2
[M+NH4]+ 313.148143 182.1
[M+K]+ 334.077478 171.5
[M+H-H2O]+ 278.111580 159.7
[M+HCOO]- 340.112521 184.0
[M+CH3COO]- 354.128171 179.8
[M+Na-2H]- 316.088986 168.0
[M]+ 295.11377142 169.8
[M]- 295.11486858 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.