![CAS 21410-06-0 3-BENZYL-7-CHLORO-3H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/21410-06-0.gif)
CAS RN: 21410-06-0
3-BENZYL-7-CHLORO-3H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDINE
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.20250201 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS21410-06-0
- Purity/Analytical Methods: >99.0%
21410-06-0 / 3-benzyl-7-chlorotriazolo[4,5-d]pyrimidine
Basic Information
CAS
21410-06-0
Multi CAS
No
Molecular Formula
C11H8ClN5
Molecular Weight
245.670000
Exact Mass
245.046823
SMILES
C1=CC=C(C=C1)CN2C3=C(C(=NC=N3)Cl)N=N2
InChI
InChI=1S/C11H8ClN5/c12-10-9-11(14-7-13-10)17(16-15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKey
KVYUVZPCMWVWAU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
15
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
63.67
TPSA
56.49
LogP / Solubility
WLOGP
1.92
MLOGP
1.7
XLogP3
2.3
Consensus LogP
1.97
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85
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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