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CAS 179056-04-3 4-(2H-1,2,3-TRIAZOL-2-YL)BENZALDEHYDE molecular structure lightbox
CAS RN: 179056-04-3

4-(2H-1,2,3-TRIAZOL-2-YL)BENZALDEHYDE

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260609 100mg In stock Shanghai Inquiry
Batchno.20260210 1g Out of stock Inquiry
Batchno.20250804 250mg In stock Shanghai, Tianjin Inquiry
  • Product code: SSC-079765
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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: 0.25g
  • Available purity: ≥95%
  • 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 179056-04-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

179056-04-3 / 4-(triazol-2-yl)benzaldehyde

Standard CAS: 179056-04-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179056-04-3
Multi CAS
No
Molecular Formula
C9H7N3O
Molecular Weight
173.170000
Exact Mass
173.058912
SMILES
C1=CC(=CC=C1C=O)N2N=CC=N2
InChI
InChI=1S/C9H7N3O/c13-7-8-1-3-9(4-2-8)12-10-5-6-11-12/h1-7H
InChIKey
CTYWOTWHICQOMA-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
1.4
Consensus LogP
1.14
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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