CID 491756

5-(5-methyl-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
C28H27N5S
SMILES
CC1=CC2=C(C=C1)NC(=C2C3=CC=CC=C3)C4=NN(C(=S)N4C5=CC=CC=C5)CN6CCCC6
InChI
InChI=1S/C28H27N5S/c1-20-14-15-24-23(18-20)25(21-10-4-2-5-11-21)26(29-24)27-30-32(19-31-16-8-9-17-31)28(34)33(27)22-12-6-3-7-13-22/h2-7,10-15,18,29H,8-9,16-17,19H2,1H3
InChIKey
IBPJYNFHPIRIQX-UHFFFAOYSA-N
Compound name
5-(5-methyl-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

465.19873 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.20601 211.6
[M+Na]+ 488.18795 222.5
[M-H]- 464.19145 223.2
[M+NH4]+ 483.23255 219.9
[M+K]+ 504.16189 212.5
[M+H-H2O]+ 448.19599 201.8
[M+HCOO]- 510.19693 224.0
[M+CH3COO]- 524.21258 220.0
[M+Na-2H]- 486.17340 203.9
[M]+ 465.19818 213.3
[M]- 465.19928 213.3
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.