CID 764361

5-benzyl-4-cyclohexyl-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C15H19N3S
SMILES
C1CCC(CC1)N2C(=NNC2=S)CC3=CC=CC=C3
InChI
InChI=1S/C15H19N3S/c19-15-17-16-14(11-12-7-3-1-4-8-12)18(15)13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,17,19)
InChIKey
RLEQSONBQYPRBC-UHFFFAOYSA-N
Compound name
3-benzyl-4-cyclohexyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

273.12997 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.13725 162.7
[M+Na]+ 296.11919 169.9
[M-H]- 272.12269 166.9
[M+NH4]+ 291.16379 176.5
[M+K]+ 312.09313 163.2
[M+H-H2O]+ 256.12723 153.7
[M+HCOO]- 318.12817 174.8
[M+CH3COO]- 332.14382 172.7
[M+Na-2H]- 294.10464 161.9
[M]+ 273.12942 158.5
[M]- 273.13052 158.5
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

No patent data available for this compound.