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CAS 1248676-21-2 2-ethyl-4,5-dibromo-2H-1,2,3-triazole molecular structure lightbox
CAS RN: 1248676-21-2

2-ethyl-4,5-dibromo-2H-1,2,3-triazole

  • Product code: SSC-029150
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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: 1g
  • 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 1248676-21-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1248676-21-2 / 4,5-dibromo-2-ethyltriazole

Standard CAS: 1248676-21-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1248676-21-2
Multi CAS
No
Molecular Formula
C4H5Br2N3
Molecular Weight
254.910000
Exact Mass
254.882970
SMILES
CCN1N=C(C(=N1)Br)Br
InChI
InChI=1S/C4H5Br2N3/c1-2-9-7-3(5)4(6)8-9/h2H2,1H3
InChIKey
HSRUCDVHLCXDBM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
41.1
TPSA
30.71

LogP / Solubility

WLOGP
1.82
MLOGP
1.61
XLogP3
2.6
Consensus LogP
2.01
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
Class (SILICOS-IT)
Moderately 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)
-2.98

Drug-likeness / Medicinal Chemistry

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

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