![CAS 1072874-79-3 (5-(4-chlorophenyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)(4-(3-(trifluoroMethyl)phenyl)piperazin-1-yl)Methanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1072874-79-3.gif)
CAS RN: 1072874-79-3
(5-(4-chlorophenyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)(4-(3-(trifluoroMethyl)phenyl)piperazin-1-yl)Methanone
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250527 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1072874-79-3
- Purity/Analytical Methods: >99.0%
1072874-79-3 / [5-(4-chlorophenyl)triazolo[4,5-b]pyridin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
(5-(4-Chlorophenyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methanone | MFCD21603903 | C23H18ClF3N6O
Basic Information
CAS
1072874-79-3
Multi CAS
No
Molecular Formula
C23H18ClF3N6O
Molecular Weight
486.900000
Exact Mass
486.118271
SMILES
C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C(=O)N3C4=C(C=CC(=N4)C5=CC=C(C=C5)Cl)N=N3
InChI
InChI=1S/C23H18ClF3N6O/c24-17-6-4-15(5-7-17)19-8-9-20-21(28-19)33(30-29-20)22(34)32-12-10-31(11-13-32)18-3-1-2-16(14-18)23(25,26)27/h1-9,14H,10-13H2
InChIKey
GQZISVAEKVEVFV-UHFFFAOYSA-N
Synonyms
(5-(4-Chlorophenyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
MFCD21603903
C23H18ClF3N6O
(5-(4-Chlorophenyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
[5-(4-chlorophenyl)triazolo[4,5-b]pyridin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
21
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
121.79
TPSA
67.15
LogP / Solubility
WLOGP
4.96
MLOGP
4.4
XLogP3
5
Consensus LogP
4.79
Log S (ESOL)
-6.31
Class (ESOL)
Insoluble
Log S (Ali)
-7.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.18
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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