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CAS 22706-11-2 4-Amino-5-phenyl-4H-1,2,4-triazole-3-thiol molecular structure lightbox
CAS RN: 22706-11-2

4-Amino-5-phenyl-4H-1,2,4-triazole-3-thiol

  • Product code: SSC-110725
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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: ＞97%
  • 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 22706-11-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

22706-11-2 / 5-benzylsulfanyl-2H-tetrazole

Standard CAS: 22706-11-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22706-11-2
Multi CAS
No
Molecular Formula
C8H8N4S
Molecular Weight
192.240000
Exact Mass
192.046967
SMILES
C1=CC=C(C=C1)CSC2=NNN=N2
InChI
InChI=1S/C8H8N4S/c9-12-7(10-11-8(12)13)6-4-2-1-3-5-6/h1-5H,9H2,(H,11,13)
InChIKey
OKNHZPGPLNUEPC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
50.18
TPSA
54.46

LogP / Solubility

WLOGP
1.49
MLOGP
1.31
XLogP3
1.8
Consensus LogP
1.53
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately 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)
-2.83

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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