![CAS 349116-17-2 4-AMINO-5-(4-TERT-BUTYL-PHENYL)-4H-[1,2,4]TRIAZOLE-3-THIOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2203715(1).gif)
CAS RN: 349116-17-2
4-AMINO-5-(4-TERT-BUTYL-PHENYL)-4H-[1,2,4]TRIAZOLE-3-THIOL
- Product code: SSC-141611
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 |
349116-17-2 / 4-amino-3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-thione
Basic Information
CAS
349116-17-2
Multi CAS
No
Molecular Formula
C12H16N4S
Molecular Weight
248.350000
Exact Mass
248.109568
InChI
InChI=1S/C12H16N4S/c1-12(2,3)9-6-4-8(5-7-9)10-14-15-11(17)16(10)13/h4-7H,13H2,1-3H3,(H,15,17)
InChIKey
SWQCDNFKIGLZDF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
71.7
TPSA
59.63
LogP / Solubility
WLOGP
2.62
MLOGP
2.31
XLogP3
2.6
Consensus LogP
2.51
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
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)
-2.38
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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