![CAS 1663497-64-0 1H-1,2,4-Triazole,1,1′-[1,1′:4′,1”-terphenyl]-4,4”-diylbis- molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1663497-64-0.png)
CAS RN: 1663497-64-0
1H-1,2,4-Triazole,1,1′-[1,1′:4′,1”-terphenyl]-4,4”-diylbis-
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260103 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINH887252
1663497-64-0 / 1-[4-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]-1,2,4-triazole
Basic Information
CAS
1663497-64-0
Multi CAS
No
Molecular Formula
C22H16N6
Molecular Weight
364.400000
Exact Mass
364.143645
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N3C=NC=N3)C4=CC=C(C=C4)N5C=NC=N5
InChI
InChI=1S/C22H16N6/c1-2-18(20-7-11-22(12-8-20)28-16-24-14-26-28)4-3-17(1)19-5-9-21(10-6-19)27-15-23-13-25-27/h1-16H
InChIKey
AURBBGWXESBKMT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
28
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
107.15
TPSA
61.42
LogP / Solubility
WLOGP
4.18
MLOGP
3.7
XLogP3
4.7
Consensus LogP
4.19
Log S (ESOL)
-5.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.98
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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