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CAS 138479-53-5 2-[1,2,4]TRIAZOL-1-YL-BENZALDEHYDE molecular structure lightbox
CAS RN: 138479-53-5

2-[1,2,4]TRIAZOL-1-YL-BENZALDEHYDE

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250422 1g In stock Shanghai Inquiry
Batchno.20251120 250mg In stock Shanghai, Shandong Inquiry
Batchno.20250115 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-048474
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 138479-53-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

138479-53-5 / 2-(1,2,4-triazol-1-yl)benzaldehyde

Standard CAS: 138479-53-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138479-53-5
Multi CAS
No
Molecular Formula
C9H7N3O
Molecular Weight
173.170000
Exact Mass
173.058912
SMILES
C1=CC=C(C(=C1)C=O)N2C=NC=N2
InChI
InChI=1S/C9H7N3O/c13-5-8-3-1-2-4-9(8)12-7-10-6-11-12/h1-7H
InChIKey
IUOWYKORVDKYFG-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
1.1
Consensus LogP
1.04
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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