CAS RN: 1642849-37-3
4,4′-di(1H-1,2,4-triazol-1-yl)-1,1′-biphenyl
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.20250803 | 100mg / 250mg / 1g | Confirm by inquiry | Shandong, Shanghai | Inquiry |
- Product code: LINH913944
1642849-37-3 / 1-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-1,2,4-triazole
Basic Information
CAS
1642849-37-3
Multi CAS
No
Molecular Formula
C16H12N6
Molecular Weight
288.310000
Exact Mass
288.112344
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N3C=NC=N3)N4C=NC=N4
InChI
InChI=1S/C16H12N6/c1-5-15(21-11-17-9-19-21)6-2-13(1)14-3-7-16(8-4-14)22-12-18-10-20-22/h1-12H
InChIKey
QIZZACSTTKRQFN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
22
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
81.71
TPSA
61.42
LogP / Solubility
WLOGP
2.52
MLOGP
2.22
XLogP3
3
Consensus LogP
2.58
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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