![CAS 1292369-51-7 1-(3-Fluoro-phenyl)-1H-[1,2,4]triazole-3-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB02637749.gif)
CAS RN: 1292369-51-7
1-(3-Fluoro-phenyl)-1H-[1,2,4]triazole-3-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.20251114 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1292369-51-7
- Purity/Analytical Methods: >99.0%
1292369-51-7 / 1-(3-fluorophenyl)-1,2,4-triazole-3-carboxylic acid
Basic Information
CAS
1292369-51-7
Multi CAS
No
Molecular Formula
C9H6FN3O2
Molecular Weight
207.160000
Exact Mass
207.044405
SMILES
C1=CC(=CC(=C1)F)N2C=NC(=N2)C(=O)O
InChI
InChI=1S/C9H6FN3O2/c10-6-2-1-3-7(4-6)13-5-11-8(12-13)9(14)15/h1-5H,(H,14,15)
InChIKey
ZZRGWKUNFQGVSY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
48.28
TPSA
68.01
LogP / Solubility
WLOGP
1.1
MLOGP
0.97
XLogP3
1.6
Consensus LogP
1.22
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
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)
-3.2
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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