![CAS 1257633-67-2 1-tert-Butyl-4-diethoxymethyl-1H-[1,2,3]triazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1257633-67-2.gif)
CAS RN: 1257633-67-2
1-tert-Butyl-4-diethoxymethyl-1H-[1,2,3]triazole
- Product code: SSC-031052
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 | Beijing | Inquiry |
1257633-67-2 / 1-tert-butyl-4-(diethoxymethyl)triazole
Basic Information
CAS
1257633-67-2
Multi CAS
No
Molecular Formula
C11H21N3O2
Molecular Weight
227.300000
Exact Mass
227.163377
SMILES
CCOC(C1=CN(N=N1)C(C)(C)C)OCC
InChI
InChI=1S/C11H21N3O2/c1-6-15-10(16-7-2)9-8-14(13-12-9)11(3,4)5/h8,10H,6-7H2,1-5H3
InChIKey
TYSFPRWYDKUYEU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.82
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
61.01
TPSA
49.17
LogP / Solubility
WLOGP
2.1
MLOGP
1.86
XLogP3
1
Consensus LogP
1.65
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly 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)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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