![CAS 335215-56-0 4-ETHYL-5-[(4-METHYLPHENOXY)METHYL]-4H-1,2,4-TRIAZOLE-3-THIOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/335215-56-0.gif)
CAS RN: 335215-56-0
4-ETHYL-5-[(4-METHYLPHENOXY)METHYL]-4H-1,2,4-TRIAZOLE-3-THIOL
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS335215-56-0
- Purity/Analytical Methods: >99.0%
335215-56-0 / 4-ethyl-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
Basic Information
CAS
335215-56-0
Multi CAS
Yes
Molecular Formula
C12H15N3OS
Molecular Weight
249.330000
Exact Mass
249.093583
InChI
InChI=1S/C12H15N3OS/c1-3-15-11(13-14-12(15)17)8-16-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,14,17)
InChIKey
GNAJXKMTYGQCMD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
68.6
TPSA
42.84
LogP / Solubility
WLOGP
2.85
MLOGP
2.51
XLogP3
2.4
Consensus LogP
2.59
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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