CAS RN: 170023-30-0
Benzaldehyde, 4-(4H-1,2,4-triazol-4-yl)-
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.20251204 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS170023-30-0
- Purity/Analytical Methods: >99.0%
170023-30-0 / 4-(1,2,4-triazol-4-yl)benzaldehyde
Basic Information
CAS
170023-30-0
Multi CAS
No
Molecular Formula
C9H7N3O
Molecular Weight
173.170000
Exact Mass
173.058912
SMILES
C1=CC(=CC=C1C=O)N2C=NN=C2
InChI
InChI=1S/C9H7N3O/c13-5-8-1-3-9(4-2-8)12-6-10-11-7-12/h1-7H
InChIKey
VYHSHTIUVDTDBF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
46.75
TPSA
47.78
LogP / Solubility
WLOGP
1.08
MLOGP
0.95
XLogP3
0.5
Consensus LogP
0.84
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
Class (SILICOS-IT)
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)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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