CID 713177

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

Structural Information

Molecular Formula
C15H12ClN3S
SMILES
CC1=C(C=C(C=C1)C2=NNC(=S)N2C3=CC=CC=C3)Cl
InChI
InChI=1S/C15H12ClN3S/c1-10-7-8-11(9-13(10)16)14-17-18-15(20)19(14)12-5-3-2-4-6-12/h2-9H,1H3,(H,18,20)
InChIKey
VJKGFMLZJCDCQC-UHFFFAOYSA-N
Compound name
3-(3-chloro-4-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.04404 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.05132 166.3
[M+Na]+ 324.03326 178.9
[M-H]- 300.03676 172.1
[M+NH4]+ 319.07786 180.5
[M+K]+ 340.00720 170.0
[M+H-H2O]+ 284.04130 158.1
[M+HCOO]- 346.04224 177.7
[M+CH3COO]- 360.05789 178.0
[M+Na-2H]- 322.01871 166.3
[M]+ 301.04349 168.9
[M]- 301.04459 168.9
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.