Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| November 1st, 2011 |
23 |
Yes
|
Popular Name:
(5aS,8aS)-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2,3,4,5a,6,7,8,8a-octahydrocy
(5aS,8aS)-5-[5-(trifluoromethyl)…
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SDF
SMILES
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Physical Representations
|
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
|
Ref
Reference (pH 7)
|
2.42 |
9.71 |
-8.31 |
0 |
6 |
0 |
56 |
327.31 |
2 |
↓
|
Rings
-
4H-1,2,4-triazole
-
Cyclopentane
-
Pyrimidine
-
1,4-oxazepane
-
[1,2,4]triazolo[1,5-a]pyrimidine
![[1,2,4]triazolo[1,5-a]pyrimidine](//zinc12.docking.org/img/rings/1393.gif)
-
3,4,5,5a,6,7,8,8a-octahydro-2H-c…
![3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b][1,4]oxazepine](//zinc12.docking.org/img/rings/503139.gif)
-
5-([1,2,4]triazolo[1,5-a]pyrimid…
![5-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine](//zinc12.docking.org/img/rings/503144.gif)
No pre-computed analogs available. Try a structural similarity search.
![[1,2,4]triazolo[1,5-a]pyrimidine](http://zinc12.docking.org/img/rings/1393.gif)
![3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b][1,4]oxazepine](http://zinc12.docking.org/img/rings/503139.gif)
![5-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine](http://zinc12.docking.org/img/rings/503144.gif)