CAS RN: 31405-22-8
5-BENZYL-4-ETHYL-4H-1,2,4-TRIAZOLE-3-THIOL
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS31405-22-8
- Purity/Analytical Methods: >99.0%
31405-22-8 / 3-benzyl-4-ethyl-1H-1,2,4-triazole-5-thione
Basic Information
CAS
31405-22-8
Multi CAS
Yes
Molecular Formula
C11H13N3S
Molecular Weight
219.310000
Exact Mass
219.083019
InChI
InChI=1S/C11H13N3S/c1-2-14-10(12-13-11(14)15)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,15)
InChIKey
GMKFDKUHIRAVBS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.33
TPSA
33.61
LogP / Solubility
WLOGP
2.55
MLOGP
2.25
XLogP3
1.9
Consensus LogP
2.23
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly 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)
-2.25
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
