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CAS 146858-36-8 5-bromo-3-tert-butyl-1H-1,2,4-triazole(SALTDATA: FREE) molecular structure lightbox
CAS RN: 146858-36-8

5-bromo-3-tert-butyl-1H-1,2,4-triazole(SALTDATA: FREE)

  • Product code: SSC-057754
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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 146858-36-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

146858-36-8 / 3-bromo-5-tert-butyl-1H-1,2,4-triazole

Standard CAS: 146858-36-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
146858-36-8
Multi CAS
No
Molecular Formula
C6H10BrN3
Molecular Weight
204.070000
Exact Mass
203.005810
SMILES
CC(C)(C)C1=NC(=NN1)Br
InChI
InChI=1S/C6H10BrN3/c1-6(2,3)4-8-5(7)10-9-4/h1-3H3,(H,8,9,10)
InChIKey
OSHVHZJPOSOHEI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.78
TPSA
41.57

LogP / Solubility

WLOGP
1.86
MLOGP
1.64
XLogP3
2.7
Consensus LogP
2.07
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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)
-2.64

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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