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CAS 93677-89-5 4-AMINO-5-(2,4-DICHLORO-PHENYL)-4H-[1,2,4]TRIAZOLE-3-THIOL molecular structure lightbox
CAS RN: 93677-89-5

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

  • Product code: SSC-208051
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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: 5g
  • 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 93677-89-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

93677-89-5 / 4-amino-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione

Standard CAS: 93677-89-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
93677-89-5
Multi CAS
Yes
Molecular Formula
C8H6CL2N4S
Molecular Weight
261.130000
Exact Mass
259.969023
InChI
InChI=1S/C8H6Cl2N4S/c9-4-1-2-5(6(10)3-4)7-12-13-8(15)14(7)11/h1-3H,11H2,(H,13,15)
InChIKey
MRAFZTIQQGCSTN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
63.02
TPSA
59.63

LogP / Solubility

WLOGP
2.63
MLOGP
2.32
XLogP3
2.1
Consensus LogP
2.35
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45

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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