![CAS 748776-61-6 5-(4-BROMO-PHENOXYMETHYL)-4-OCTYL-4H-[1,2,4]TRIAZOLE-3-THIOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0694115.gif)
CAS RN: 748776-61-6
5-(4-BROMO-PHENOXYMETHYL)-4-OCTYL-4H-[1,2,4]TRIAZOLE-3-THIOL
- Product code: SSC-184334
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 |
748776-61-6 / 3-[(4-bromophenoxy)methyl]-4-octyl-1H-1,2,4-triazole-5-thione
Basic Information
CAS
748776-61-6
Multi CAS
No
Molecular Formula
BC17H24ORn3S
Molecular Weight
398.400000
Exact Mass
397.082350
InChI
InChI=1S/C17H24BrN3OS/c1-2-3-4-5-6-7-12-21-16(19-20-17(21)23)13-22-15-10-8-14(18)9-11-15/h8-11H,2-7,12-13H2,1H3,(H,20,23)
InChIKey
IWMADDLLTQHYKL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.53
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
1
Molar refractivity
99.26
TPSA
42.84
LogP / Solubility
WLOGP
5.64
MLOGP
4.99
XLogP3
5.8
Consensus LogP
5.48
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.13
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)
-1.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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