CAS RN: 1344049-83-7
3-(2,4-Difluorobenzyl)-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.20251004 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LIND905342
1344049-83-7 / 3-[(2,4-difluorophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
Basic Information
CAS
1344049-83-7
Multi CAS
No
Molecular Formula
C9H7F2N3O
Molecular Weight
211.170000
Exact Mass
211.055718
SMILES
C1=CC(=C(C=C1F)F)CC2=NNC(=O)N2
InChI
InChI=1S/C9H7F2N3O/c10-6-2-1-5(7(11)4-6)3-8-12-9(15)14-13-8/h1-2,4H,3H2,(H2,12,13,14,15)
InChIKey
IGVBTUSIUPVLQS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.37
TPSA
61.54
LogP / Solubility
WLOGP
0.97
MLOGP
0.85
XLogP3
1
Consensus LogP
0.94
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
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)
-3.32
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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