![CAS 438021-60-4 N,N-DIETHYL-3-(5-MERCAPTO-4-PHENYL-4H-[1,2,4]TRIAZOL-3-YL)-BENZENESULFONAMIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0490038.gif)
CAS RN: 438021-60-4
N,N-DIETHYL-3-(5-MERCAPTO-4-PHENYL-4H-[1,2,4]TRIAZOL-3-YL)-BENZENESULFONAMIDE
- Product code: SSC-151864
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 | Shanghai | Inquiry |
438021-60-4 / N,N-diethyl-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide
Basic Information
CAS
438021-60-4
Multi CAS
No
Molecular Formula
C18H20N4O2S2
Molecular Weight
388.500000
Exact Mass
388.102768
InChI
InChI=1S/C18H20N4O2S2/c1-3-21(4-2)26(23,24)16-12-8-9-14(13-16)17-19-20-18(25)22(17)15-10-6-5-7-11-15/h5-13H,3-4H2,1-2H3,(H,20,25)
InChIKey
WPDFLIJDHVEPLA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
17
Fraction Csp3
0.22
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
104.29
TPSA
70.99
LogP / Solubility
WLOGP
3.63
MLOGP
3.21
XLogP3
3.1
Consensus LogP
3.31
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.92
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)
-2.51
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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