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CAS 126651-85-2 5-(3-bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione molecular structure lightbox
CAS RN: 126651-85-2

5-(3-bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250711 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS126651-85-2
  • Purity/Analytical Methods: >99.0%
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126651-85-2 / 5-(3-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione

Standard CAS: 126651-85-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126651-85-2
Multi CAS
No
Molecular Formula
C8H6BrN3S
Molecular Weight
256.120000
Exact Mass
254.946580
SMILES
C1=CC(=CC(=C1)Br)C2=NC(=S)NN2
InChI
InChI=1S/C8H6BrN3S/c9-6-3-1-2-5(4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
InChIKey
ALETZOQAGIEADS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
56.91
TPSA
44.47

LogP / Solubility

WLOGP
2.9
MLOGP
2.56
XLogP3
2.5
Consensus LogP
2.65
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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