CAS RN: 133992-58-2
ETHYL 1-BENZYL-5-METHYL-1H-1,2,3-TRIAZOLE-4-CARBOXYLATE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250125 | 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS133992-58-2
- Purity/Analytical Methods: >99.0%
133992-58-2 / ethyl 1-benzyl-5-methyltriazole-4-carboxylate
Basic Information
CAS
133992-58-2
Multi CAS
No
Molecular Formula
C13H15N3O2
Molecular Weight
245.280000
Exact Mass
245.116427
SMILES
CCOC(=O)C1=C(N(N=N1)CC2=CC=CC=C2)C
InChI
InChI=1S/C13H15N3O2/c1-3-18-13(17)12-10(2)16(15-14-12)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKey
DERCUHLDCICKMF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
66.26
TPSA
57.01
LogP / Solubility
WLOGP
1.81
MLOGP
1.6
XLogP3
2.2
Consensus LogP
1.87
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93
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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