CID 3864695

4-(4-(4-methylphenyl)-5-((1-naphthylmethyl)thio)-4h-1,2,4-triazol-3-yl)pyridine

Structural Information

Molecular Formula
C25H20N4S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC3=CC=CC4=CC=CC=C43)C5=CC=NC=C5
InChI
InChI=1S/C25H20N4S/c1-18-9-11-22(12-10-18)29-24(20-13-15-26-16-14-20)27-28-25(29)30-17-21-7-4-6-19-5-2-3-8-23(19)21/h2-16H,17H2,1H3
InChIKey
JOZIHXODFZHPMX-UHFFFAOYSA-N
Compound name
4-[4-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.14087 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.14815 196.5
[M+Na]+ 431.13009 217.1
[M+NH4]+ 426.17469 205.6
[M+K]+ 447.10403 205.2
[M-H]- 407.13359 205.4
[M+Na-2H]- 429.11554 210.2
[M]+ 408.14032 203.0
[M]- 408.14142 203.0
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.