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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.