CAS RN: 30682-81-6
4-METHYL-5-(TRIFLUOROMETHYL)-1,2,4-TRIAZOLIN-3(2H)-THIONE
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.20250629 | 5g / 25g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS30682-81-6
- Purity/Analytical Methods: >99.0%
30682-81-6 / 4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
Basic Information
CAS
30682-81-6
Multi CAS
Yes
Molecular Formula
C4F3H4N3S
Molecular Weight
183.160000
Exact Mass
183.007803
InChI
InChI=1S/C4H4F3N3S/c1-10-2(4(5,6)7)8-9-3(10)11/h1H3,(H,9,11)
InChIKey
HUZASKHMPBJXJP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
33.39
TPSA
33.61
LogP / Solubility
WLOGP
1.5
MLOGP
1.31
XLogP3
1.1
Consensus LogP
1.3
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.09
Class (SILICOS-IT)
Moderately 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)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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