CID 491768

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

Structural Information

Molecular Formula
C27H24ClN5S
SMILES
C1CCN(C1)CN2C(=S)N(C(=N2)C3=C(C4=C(N3)C=CC(=C4)Cl)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C27H24ClN5S/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
FXUZCPGQCYEKQS-UHFFFAOYSA-N
Compound name
5-(5-chloro-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

485.1441 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.15138 215.8
[M+Na]+ 508.13332 227.6
[M-H]- 484.13682 227.1
[M+NH4]+ 503.17792 224.1
[M+K]+ 524.10726 217.1
[M+H-H2O]+ 468.14136 205.5
[M+HCOO]- 530.14230 223.7
[M+CH3COO]- 544.15795 224.0
[M+Na-2H]- 506.11877 207.8
[M]+ 485.14355 219.2
[M]- 485.14465 219.2
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.