![CAS 1799974-74-5 5-Bromo-1-ethyl-4-methyl-1H-benzo[d][1,2,3]triazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1799974-74-5.gif)
CAS RN: 1799974-74-5
5-Bromo-1-ethyl-4-methyl-1H-benzo[d][1,2,3]triazole
- Product code: SSC-080387
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 | Shenzhen | Inquiry |
1799974-74-5 / 5-bromo-1-ethyl-4-methylbenzotriazole
Basic Information
CAS
1799974-74-5
Multi CAS
No
Molecular Formula
C9H10BrN3
Molecular Weight
240.100000
Exact Mass
239.005810
SMILES
CCN1C2=C(C(=C(C=C2)Br)C)N=N1
InChI
InChI=1S/C9H10BrN3/c1-3-13-8-5-4-7(10)6(2)9(8)11-12-13/h4-5H,3H2,1-2H3
InChIKey
IQNGUAKMBYLHIA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
55.64
TPSA
30.71
LogP / Solubility
WLOGP
2.52
MLOGP
2.22
XLogP3
2.5
Consensus LogP
2.41
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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