![CAS 1257705-09-1 [1,2,4]Triazolo[1,5-a]pyridin-2-amine, 5-[4-[(1,1-dioxido-4-thiomorpholinyl)methyl]phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1257705-09-1.gif)
CAS RN: 1257705-09-1
[1,2,4]Triazolo[1,5-a]pyridin-2-amine, 5-[4-[(1,1-dioxido-4-thiomorpholinyl)methyl]phenyl]-
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS1257705-09-1
- Purity/Analytical Methods: >99.0%
1257705-09-1 / 5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
Basic Information
CAS
1257705-09-1
Multi CAS
No
Molecular Formula
C17H19N5O2S
Molecular Weight
357.400000
Exact Mass
357.125946
SMILES
C1CS(=O)(=O)CCN1CC2=CC=C(C=C2)C3=CC=CC4=NC(=NN43)N
InChI
InChI=1S/C17H19N5O2S/c18-17-19-16-3-1-2-15(22(16)20-17)14-6-4-13(5-7-14)12-21-8-10-25(23,24)11-9-21/h1-7H,8-12H2,(H2,18,20)
InChIKey
BYWJAVQGRJEEHH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
96.77
TPSA
93.59
LogP / Solubility
WLOGP
1.21
MLOGP
1.08
XLogP3
1
Consensus LogP
1.1
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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