CID 3402738

4-(3-chloro-4-fluorophenyl)-5-(2-p-tolylcyclopropyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C18H15ClFN3S
SMILES
CC1=CC=C(C=C1)C2CC2C3=NNC(=S)N3C4=CC(=C(C=C4)F)Cl
InChI
InChI=1S/C18H15ClFN3S/c1-10-2-4-11(5-3-10)13-9-14(13)17-21-22-18(24)23(17)12-6-7-16(20)15(19)8-12/h2-8,13-14H,9H2,1H3,(H,22,24)
InChIKey
KWTOVCPNYJHNIC-UHFFFAOYSA-N
Compound name
4-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.06592 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.07320 184.6
[M+Na]+ 382.05514 201.8
[M+NH4]+ 377.09974 192.9
[M+K]+ 398.02908 193.9
[M-H]- 358.05864 195.9
[M+Na-2H]- 380.04059 195.1
[M]+ 359.06537 192.1
[M]- 359.06647 192.1
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.