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CAS 23164-67-2 (3-bromo-1H-1,2,4-triazol-5-yl)methanol(SALTDATA: HBr) molecular structure lightbox
CAS RN: 23164-67-2

(3-bromo-1H-1,2,4-triazol-5-yl)methanol(SALTDATA: HBr)

  • Product code: SSC-112708
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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 23164-67-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

23164-67-2 / (3-bromo-1H-1,2,4-triazol-5-yl)methanol

Standard CAS: 23164-67-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23164-67-2
Multi CAS
No
Molecular Formula
C3H4BrN3O
Molecular Weight
177.990000
Exact Mass
176.953770
SMILES
C(C1=NC(=NN1)Br)O
InChI
InChI=1S/C3H4BrN3O/c4-3-5-2(1-8)6-7-3/h8H,1H2,(H,5,6,7)
InChIKey
XSSIHNQIKLVVAJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
30.01
TPSA
61.8

LogP / Solubility

WLOGP
0.06
MLOGP
0.05
XLogP3
0.2
Consensus LogP
0.1
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.06
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.99
Class (SILICOS-IT)
Very 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)
-3.76

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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