![CAS 748776-47-8 N,N-DIETHYL-3-(4-ISOBUTYL-5-MERCAPTO-4H-[1,2,4]TRIAZOL-3-YL)-BENZENESULFONAMIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2739973.gif)
CAS RN: 748776-47-8
N,N-DIETHYL-3-(4-ISOBUTYL-5-MERCAPTO-4H-[1,2,4]TRIAZOL-3-YL)-BENZENESULFONAMIDE
- Product code: SSC-184333
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
748776-47-8 / N,N-diethyl-3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide
Basic Information
CAS
748776-47-8
Multi CAS
No
Molecular Formula
C16H24N4O2S2
Molecular Weight
368.500000
Exact Mass
368.134068
InChI
InChI=1S/C16H24N4O2S2/c1-5-19(6-2)24(21,22)14-9-7-8-13(10-14)15-17-18-16(23)20(15)11-12(3)4/h7-10,12H,5-6,11H2,1-4H3,(H,18,23)
InChIKey
LQUAGBSCHVJCFG-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
97.79
TPSA
70.99
LogP / Solubility
WLOGP
3.29
MLOGP
2.92
XLogP3
2.8
Consensus LogP
3
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.63
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)
-2.63
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
2.5
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