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CAS 26557-90-4 1H-1,2,4-Triazole, 3-bromo-5-methyl- molecular structure lightbox
CAS RN: 26557-90-4

1H-1,2,4-Triazole, 3-bromo-5-methyl-

  • Product code: SSC-124569
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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: ＞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 26557-90-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

26557-90-4 / 3-bromo-5-methyl-1H-1,2,4-triazole

Standard CAS: 26557-90-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26557-90-4
Multi CAS
No
Molecular Formula
C3H4BrN3
Molecular Weight
161.990000
Exact Mass
160.958860
SMILES
CC1=NC(=NN1)Br
InChI
InChI=1S/C3H4BrN3/c1-2-5-3(4)7-6-2/h1H3,(H,5,6,7)
InChIKey
BMTIGKUJWSEHHI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Aromatic heavy atom count
5
Fraction Csp3
0.33
H-bond acceptors
2
H-bond donors
1
Molar refractivity
28.82
TPSA
41.57

LogP / Solubility

WLOGP
0.88
MLOGP
0.77
XLogP3
1.4
Consensus LogP
1.02
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
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)
-3.09

Drug-likeness / Medicinal Chemistry

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

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