CAS RN: 80809-38-7
4-AMINO-5-(2-FURYL)-4H-1,2,4-TRIAZOLE-3-THIOL
- Product code: SSC-189453
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
80809-38-7 / 4-amino-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
Basic Information
CAS
80809-38-7
Multi CAS
Yes
Molecular Formula
C6H6N4OS
Molecular Weight
182.210000
Exact Mass
182.026232
InChI
InChI=1S/C6H6N4OS/c7-10-5(8-9-6(10)12)4-2-1-3-11-4/h1-3H,7H2,(H,9,12)
InChIKey
XLYBWYJEEHPZMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
45.26
TPSA
72.77
LogP / Solubility
WLOGP
0.91
MLOGP
0.8
XLogP3
0.3
Consensus LogP
0.67
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
Class (SILICOS-IT)
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)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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