CAS RN: 1338226-20-2
3-(benzyloxyMethyl)-4-Methyl-1H-1,2,4-triazol-5(4H)-one
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250810 | 100mg / 250mg / 500mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1338226-20-2
- Purity/Analytical Methods: >99.0%
1338226-20-2 / 4-methyl-3-(phenylmethoxymethyl)-1H-1,2,4-triazol-5-one
Basic Information
CAS
1338226-20-2
Multi CAS
No
Molecular Formula
C11H13N3O2
Molecular Weight
219.240000
Exact Mass
219.100777
SMILES
CN1C(=NNC1=O)COCC2=CC=CC=C2
InChI
InChI=1S/C11H13N3O2/c1-14-10(12-13-11(14)15)8-16-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,15)
InChIKey
XQKOUEBIJOSTKI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.76
TPSA
59.91
LogP / Solubility
WLOGP
0.83
MLOGP
0.73
XLogP3
0.8
Consensus LogP
0.79
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.25
Class (SILICOS-IT)
Moderately 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)
-3.47
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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