![CAS 1159553-30-6 3-(4-Fluoro-benzyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1159553-30-6.gif)
CAS RN: 1159553-30-6
3-(4-Fluoro-benzyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
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.20250913 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1159553-30-6
- Purity/Analytical Methods: >99.0%
1159553-30-6 / 3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
3-(4-Fluorobenzyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine | C12H13FN4 | 3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
Basic Information
CAS
1159553-30-6
Multi CAS
No
Molecular Formula
C12H13FN4
Molecular Weight
232.260000
Exact Mass
232.112425
SMILES
C1CN2C(=NN=C2CC3=CC=C(C=C3)F)CN1
InChI
InChI=1S/C12H13FN4/c13-10-3-1-9(2-4-10)7-11-15-16-12-8-14-5-6-17(11)12/h1-4,14H,5-8H2
InChIKey
HWUCZYBBJUGEIK-UHFFFAOYSA-N
Synonyms
3-(4-Fluorobenzyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
C12H13FN4
3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
MFCD11856682
3-(4-Fluoro-benzyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
60.93
TPSA
42.74
LogP / Solubility
WLOGP
1.11
MLOGP
0.98
XLogP3
0.6
Consensus LogP
0.9
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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