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CAS 211943-12-3 5-(5-BROMO-2-THIENYL)-1H-TETRAZOLE molecular structure lightbox
CAS RN: 211943-12-3

5-(5-BROMO-2-THIENYL)-1H-TETRAZOLE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260601 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS211943-12-3
  • Purity/Analytical Methods: >99.0%
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211943-12-3 / 5-(5-bromothiophen-2-yl)-2H-tetrazole

Standard CAS: 211943-12-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
211943-12-3
Multi CAS
No
Molecular Formula
C5H3BrN4S
Molecular Weight
231.080000
Exact Mass
229.926180
SMILES
C1=C(SC(=C1)Br)C2=NNN=N2
InChI
InChI=1S/C5H3BrN4S/c6-4-2-1-3(11-4)5-7-9-10-8-5/h1-2H,(H,7,8,9,10)
InChIKey
GJHHXCMGAACACG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
45.19
TPSA
54.46

LogP / Solubility

WLOGP
1.69
MLOGP
1.49
XLogP3
1.9
Consensus LogP
1.69
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93

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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