![CAS 2088771-61-1 (R)-10-(2,4,5-trifluorobenzyl)-3-(trifluoromethyl)-6,7,10,11-tetrahydro-[1,2,4]triazolo[3,4-c][1,4,7]triazecine-8,12(5H,9H)-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2088771-61-1.png)
CAS RN: 2088771-61-1
(R)-10-(2,4,5-trifluorobenzyl)-3-(trifluoromethyl)-6,7,10,11-tetrahydro-[1,2,4]triazolo[3,4-c][1,4,7]triazecine-8,12(5H,9H)-dione
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251213 | 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2088771-61-1
- Purity/Analytical Methods: >99.0%
2088771-61-1 / (10R)-3-(trifluoromethyl)-10-[(2,4,5-trifluorophenyl)methyl]-5,6,7,9,10,11-hexahydro-[1,2,4]triazolo[3,4-c][1,4,7]triazecine-8,12-dione
Basic Information
CAS
2088771-61-1
Multi CAS
No
Molecular Formula
C16H13F6N5O2
Molecular Weight
421.300000
Exact Mass
421.097344
SMILES
C1CN2C(=NN=C2C(F)(F)F)C(=O)N[C@@H](CC(=O)N1)CC3=CC(=C(C=C3F)F)F
InChI
InChI=1S/C16H13F6N5O2/c17-9-6-11(19)10(18)4-7(9)3-8-5-12(28)23-1-2-27-13(14(29)24-8)25-26-15(27)16(20,21)22/h4,6,8H,1-3,5H2,(H,23,28)(H,24,29)/t8-/m1/s1
InChIKey
CJUCSNDPMOGZTM-MRVPVSSYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
11
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
83.92
TPSA
88.91
LogP / Solubility
WLOGP
1.58
MLOGP
1.41
XLogP3
1.2
Consensus LogP
1.4
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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