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CAS 20320-17-6 1-(4-Bromophenyl)-1h-1,2,3-triazole molecular structure lightbox
CAS RN: 20320-17-6

1-(4-Bromophenyl)-1h-1,2,3-triazole

  • Product code: SSC-095690
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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: 0.05g, 0.1g, 0.25g, 1g
  • 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 20320-17-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g ≥97% 0 Out of Stock Shenzhen Inquiry
0.1g ≥97% 0 Out of Stock Shanghai Inquiry
0.25g ≥97% 0 Out of Stock Beijing Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

20320-17-6 / 1-(4-bromophenyl)triazole

Standard CAS: 20320-17-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20320-17-6
Multi CAS
No
Molecular Formula
C8H6BrN3
Molecular Weight
224.060000
Exact Mass
222.974510
SMILES
C1=CC(=CC=C1N2C=CN=N2)Br
InChI
InChI=1S/C8H6BrN3/c9-7-1-3-8(4-2-7)12-6-5-10-11-12/h1-6H
InChIKey
NOWNHDWVMOQQTR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
49.06
TPSA
30.71

LogP / Solubility

WLOGP
2.03
MLOGP
1.79
XLogP3
2
Consensus LogP
1.94
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately 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)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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