![CAS 733031-04-4 5-[2-(4-METHYLPHENYL)QUINOLIN-4-YL]-4-PHENYL-4H-1,2,4-TRIAZOLE-3-THIOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1413724.gif)
CAS RN: 733031-04-4
5-[2-(4-METHYLPHENYL)QUINOLIN-4-YL]-4-PHENYL-4H-1,2,4-TRIAZOLE-3-THIOL
- Product code: SSC-182773
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 |
733031-04-4 / 3-[2-(4-methylphenyl)quinolin-4-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
Basic Information
CAS
733031-04-4
Multi CAS
No
Molecular Formula
C24H18N4S
Molecular Weight
394.500000
Exact Mass
394.125218
InChI
InChI=1S/C24H18N4S/c1-16-11-13-17(14-12-16)22-15-20(19-9-5-6-10-21(19)25-22)23-26-27-24(29)28(23)18-7-3-2-4-8-18/h2-15H,1H3,(H,27,29)
InChIKey
DWBIKTFVHFPPAJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
27
Fraction Csp3
0.04
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
119.66
TPSA
46.5
LogP / Solubility
WLOGP
6.12
MLOGP
5.41
XLogP3
5.5
Consensus LogP
5.68
Log S (ESOL)
-6.63
Class (ESOL)
Insoluble
Log S (Ali)
-7.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.66
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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