CAS RN: 57031-65-9
1H-1,2,4-Triazole-5-carboxylicacid,1-methyl-,methylester(9CI)
- Product code: SSC-165121
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: ≥98%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
57031-65-9 / methyl 2-methyl-1,2,4-triazole-3-carboxylate
Basic Information
CAS
57031-65-9
Multi CAS
No
Molecular Formula
C5H7N3O2
Molecular Weight
141.130000
Exact Mass
141.053826
InChI
InChI=1S/C5H7N3O2/c1-8-4(5(9)10-2)6-3-7-8/h3H,1-2H3
InChIKey
XOGWSBKYAIGMAS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
32.34
TPSA
57.01
LogP / Solubility
WLOGP
-0.4
MLOGP
-0.36
XLogP3
0.2
Consensus LogP
-0.19
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-0.43
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.37
Class (SILICOS-IT)
Very 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)
-3.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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