CAS RN: 133992-60-6
1-(1-BENZYL-5-METHYL-1H-1,2,3-TRIAZOL-4-YL)-1-ETHANONE
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.20260331 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS133992-60-6
- Purity/Analytical Methods: >99.0%
133992-60-6 / 1-(1-benzyl-5-methyltriazol-4-yl)ethanone
Basic Information
CAS
133992-60-6
Multi CAS
No
Molecular Formula
C12H13N3O
Molecular Weight
215.250000
Exact Mass
215.105862
SMILES
CC1=C(N=NN1CC2=CC=CC=C2)C(=O)C
InChI
InChI=1S/C12H13N3O/c1-9-12(10(2)16)13-14-15(9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKey
CSYWJMQGCVHNCY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
60.31
TPSA
47.78
LogP / Solubility
WLOGP
1.84
MLOGP
1.62
XLogP3
1.7
Consensus LogP
1.72
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately 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)
-2.73
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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