CAS RN: 1358573-94-0
methyl 5-bromo-1-methyl-1H-1,2,4-triazole-3-carboxylate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-044451
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 |
1358573-94-0 / methyl 5-bromo-1-methyl-1,2,4-triazole-3-carboxylate
Basic Information
CAS
1358573-94-0
Multi CAS
No
Molecular Formula
C5H6BrN3O2
Molecular Weight
220.020000
Exact Mass
218.964340
SMILES
CN1C(=NC(=N1)C(=O)OC)Br
InChI
InChI=1S/C5H6BrN3O2/c1-9-5(6)7-3(8-9)4(10)11-2/h1-2H3
InChIKey
QAELOVNAGOMSBP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
40.04
TPSA
57.01
LogP / Solubility
WLOGP
0.36
MLOGP
0.32
XLogP3
1.2
Consensus LogP
0.63
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.51
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.8
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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