![CAS 522624-43-7 3-(4-SEC-BUTYL-5-MERCAPTO-4H-[1,2,4]TRIAZOL-3-YL)-N,N-DIETHYL-BENZENESULFONAMIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0297488.gif)
CAS RN: 522624-43-7
3-(4-SEC-BUTYL-5-MERCAPTO-4H-[1,2,4]TRIAZOL-3-YL)-N,N-DIETHYL-BENZENESULFONAMIDE
- Product code: SSC-159352
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: 0.25g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
522624-43-7 / 3-(4-butan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
Basic Information
CAS
522624-43-7
Multi CAS
No
Molecular Formula
C16H24N4O2S2
Molecular Weight
368.500000
Exact Mass
368.134068
InChI
InChI=1S/C16H24N4O2S2/c1-5-12(4)20-15(17-18-16(20)23)13-9-8-10-14(11-13)24(21,22)19(6-2)7-3/h8-12H,5-7H2,1-4H3,(H,18,23)
InChIKey
PIRFPQNMHVFINS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
11
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
97.96
TPSA
70.99
LogP / Solubility
WLOGP
3.61
MLOGP
3.2
XLogP3
2.8
Consensus LogP
3.2
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.89
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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