CID 483274

2-[(1r,2r)-2-(2,4-difluoro-phenyl)-2-hydroxy-1-methyl-3-[1,2,4]triazol-1-yl-propyl]-4-[4-(2-methyl-thiazol-4-yl)-phenyl]-2,4-dihydro-[1,2,4]triazol-3-one

Structural Information

Molecular Formula
C24H21F2N7O2S
SMILES
CC1=NC(=CS1)C2=CC=C(C=C2)N3C=NN(C3=O)C(C)C(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O
InChI
InChI=1S/C24H21F2N7O2S/c1-15(24(35,11-31-13-27-12-28-31)20-8-5-18(25)9-21(20)26)33-23(34)32(14-29-33)19-6-3-17(4-7-19)22-10-36-16(2)30-22/h3-10,12-15,35H,11H2,1-2H3
InChIKey
CXCCINZYWUJJGN-UHFFFAOYSA-N
Compound name
2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

509.14456 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.15184 213.1
[M+Na]+ 532.13378 225.0
[M-H]- 508.13728 221.0
[M+NH4]+ 527.17838 216.1
[M+K]+ 548.10772 217.0
[M+H-H2O]+ 492.14182 202.2
[M+HCOO]- 554.14276 222.7
[M+CH3COO]- 568.15841 220.8
[M+Na-2H]- 530.11923 206.6
[M]+ 509.14401 217.8
[M]- 509.14511 217.8
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.