![CAS 889939-73-5 1-(4-FLUORO-BENZYL)-1H-[1,2,3]TRIAZOLE-4-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1734890.gif)
CAS RN: 889939-73-5
1-(4-FLUORO-BENZYL)-1H-[1,2,3]TRIAZOLE-4-CARBOXYLIC ACID
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.20250828 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS889939-73-5
- Purity/Analytical Methods: >99.0%
889939-73-5 / 1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
Basic Information
CAS
889939-73-5
Multi CAS
No
Molecular Formula
C10FH8N3O2
Molecular Weight
221.190000
Exact Mass
221.060055
InChI
InChI=1S/C10H8FN3O2/c11-8-3-1-7(2-4-8)5-14-6-9(10(15)16)12-13-14/h1-4,6H,5H2,(H,15,16)
InChIKey
RMWPNKWXZUADBT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.48
TPSA
68.01
LogP / Solubility
WLOGP
1.16
MLOGP
1.03
XLogP3
1.2
Consensus LogP
1.13
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
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)
-3.24
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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![CAS 889939-76-8 1-[1-(4-FLUORO-PHENYL)-PROPYL]-1H-[1,2,3]TRIAZOLE-4-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0301392.gif)
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