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CAS 64907-54-6 1H-1,2,4-Triazole,3-bromo-1-ethyl-(9CI) molecular structure lightbox
CAS RN: 64907-54-6

1H-1,2,4-Triazole,3-bromo-1-ethyl-(9CI)

  • Product code: SSC-174571
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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 64907-54-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

64907-54-6 / 3-bromo-1-ethyl-1,2,4-triazole

Standard CAS: 64907-54-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
64907-54-6
Multi CAS
No
Molecular Formula
BC4H6Rn3
Molecular Weight
176.010000
Exact Mass
174.974510
InChI
InChI=1S/C4H6BrN3/c1-2-8-3-6-4(5)7-8/h3H,2H2,1H3
InChIKey
IPDWEAXPUUZRBK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
33.4
TPSA
30.71

LogP / Solubility

WLOGP
1.06
MLOGP
0.93
XLogP3
0.7
Consensus LogP
0.9
Log S (ESOL)
-2
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
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)
-3.04

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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