CID 764325

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

Structural Information

Molecular Formula
C16H15N3OS
SMILES
CC1=CC=C(C=C1)N2C(=NNC2=S)C3=CC=C(C=C3)OC
InChI
InChI=1S/C16H15N3OS/c1-11-3-7-13(8-4-11)19-15(17-18-16(19)21)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3,(H,18,21)
InChIKey
XSCGKIDMJUFUJZ-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

12
Patents

297.0936 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10088 167.7
[M+Na]+ 320.08282 179.1
[M-H]- 296.08632 173.7
[M+NH4]+ 315.12742 181.2
[M+K]+ 336.05676 171.8
[M+H-H2O]+ 280.09086 159.1
[M+HCOO]- 342.09180 183.8
[M+CH3COO]- 356.10745 179.3
[M+Na-2H]- 318.06827 167.9
[M]+ 297.09305 170.1
[M]- 297.09415 170.1
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