CID 491750

5-(5-bromo-3-phenyl-1h-indol-2-yl)-4-phenyl-2-(1-pyrrolidinylmethyl)-2,4-dihydro-3h-1,2,4-triazole-3-thione

Structural Information

Molecular Formula
C27H24BrN5S
SMILES
C1CCN(C1)CN2C(=S)N(C(=N2)C3=C(C4=C(N3)C=CC(=C4)Br)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C27H24BrN5S/c28-20-13-14-23-22(17-20)24(19-9-3-1-4-10-19)25(29-23)26-30-32(18-31-15-7-8-16-31)27(34)33(26)21-11-5-2-6-12-21/h1-6,9-14,17,29H,7-8,15-16,18H2
InChIKey
PRBRKKZQLKYQIC-UHFFFAOYSA-N
Compound name
5-(5-bromo-3-phenyl-1H-indol-2-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.09357 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.10085 210.2
[M+Na]+ 552.08279 223.9
[M-H]- 528.08629 224.2
[M+NH4]+ 547.12739 220.6
[M+K]+ 568.05673 209.6
[M+H-H2O]+ 512.09083 209.3
[M+HCOO]- 574.09177 221.9
[M+CH3COO]- 588.10742 220.8
[M+Na-2H]- 550.06824 205.4
[M]+ 529.09302 229.8
[M]- 529.09412 229.8
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.