CID 3068030

Phenol, 2-(4-phenyl-5-((4-phenyl-1-piperazinyl)amino)-4h-1,2,4-triazol-3-yl)-

Structural Information

Molecular Formula
C24H24N6O
SMILES
C1CN(CCN1C2=CC=CC=C2)NC3=NN=C(N3C4=CC=CC=C4)C5=CC=CC=C5O
InChI
InChI=1S/C24H24N6O/c31-22-14-8-7-13-21(22)23-25-26-24(30(23)20-11-5-2-6-12-20)27-29-17-15-28(16-18-29)19-9-3-1-4-10-19/h1-14,31H,15-18H2,(H,26,27)
InChIKey
NTWHXRTUOPNZNP-UHFFFAOYSA-N
Compound name
2-[4-phenyl-5-[(4-phenylpiperazin-1-yl)amino]-1,2,4-triazol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.20117 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.208446 198.3
[M+Na]+ 435.190388 203.1
[M-H]- 411.193894 205.5
[M+NH4]+ 430.234993 201.0
[M+K]+ 451.164328 194.0
[M+H-H2O]+ 395.198430 183.4
[M+HCOO]- 457.199371 211.9
[M+CH3COO]- 471.215021 204.4
[M+Na-2H]- 433.175836 199.6
[M]+ 412.20062142 192.1
[M]- 412.20171858 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.