CAS RN: 1020038-96-3
7-bromo-[1,2,4triazolo[4,3-apyridin-3-ol
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250412 | 1g / 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1020038-96-3
- Purity/Analytical Methods: >99.0%
1020038-96-3 / 7-bromo-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
7-Bromo-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one | 1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one, 7-bromo- | 7-Bromo-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
Basic Information
CAS
1020038-96-3
Multi CAS
No
Molecular Formula
C6H4BrN3O
Molecular Weight
214.020000
Exact Mass
212.953770
SMILES
C1=CN2C(=NNC2=O)C=C1Br
InChI
InChI=1S/C6H4BrN3O/c7-4-1-2-10-5(3-4)8-9-6(10)11/h1-3H,(H,9,11)
InChIKey
VTOJFOSPIGCYCX-UHFFFAOYSA-N
Synonyms
7-Bromo-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one
1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one, 7-bromo-
7-Bromo-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
7-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-ol
SCHEMBL16439323
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.51
TPSA
50.16
LogP / Solubility
WLOGP
0.79
MLOGP
0.69
XLogP3
0.5
Consensus LogP
0.66
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
Class (SILICOS-IT)
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)
-3.47
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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