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CAS 26028-68-2 5-(2,4-DICHLORO-PHENYL)-4H-[1,2,4]TRIAZOLE-3-THIOL molecular structure lightbox
CAS RN: 26028-68-2

5-(2,4-DICHLORO-PHENYL)-4H-[1,2,4]TRIAZOLE-3-THIOL

  • Product code: SSC-122848
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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: 0.25g
  • 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 26028-68-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

26028-68-2 / 5-(2,4-dichlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione

Standard CAS: 26028-68-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26028-68-2
Multi CAS
No
Molecular Formula
C8H5Cl2N3S
Molecular Weight
246.120000
Exact Mass
244.958124
SMILES
C1=CC(=C(C=C1Cl)Cl)C2=NC(=S)NN2
InChI
InChI=1S/C8H5Cl2N3S/c9-4-1-2-5(6(10)3-4)7-11-8(14)13-12-7/h1-3H,(H2,11,12,13,14)
InChIKey
BZLULSOSPSQTAL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
59.23
TPSA
44.47

LogP / Solubility

WLOGP
3.44
MLOGP
3.03
XLogP3
2.7
Consensus LogP
3.06
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly 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)
-1.78

Drug-likeness / Medicinal Chemistry

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

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