CAS RN: 54230-60-3
1-(2,4,6-Triisopropylbenzenesulfonyl)-1,2,4-triazole
Product Availability
Choose a grade to view its available package options.
4 package records0 with current stock1 grade group
- Product code: SSC-161848
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 10g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 10g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
54230-60-3 / 1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole
Basic Information
CAS
54230-60-3
Multi CAS
Yes
Molecular Formula
C17H25N3O2S
Molecular Weight
335.500000
Exact Mass
335.166748
InChI
InChI=1S/C17H25N3O2S/c1-11(2)14-7-15(12(3)4)17(16(8-14)13(5)6)23(21,22)20-10-18-9-19-20/h7-13H,1-6H3
InChIKey
BKJMMUUBRUWPPQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
91.31
TPSA
64.85
LogP / Solubility
WLOGP
3.89
MLOGP
3.44
XLogP3
4.6
Consensus LogP
3.98
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.67
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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