![CAS 143540-95-8 5-O-TOLYLOXYMETHYL-4H-[1,2,4]TRIAZOLE-3-THIOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2486864.gif)
CAS RN: 143540-95-8
5-O-TOLYLOXYMETHYL-4H-[1,2,4]TRIAZOLE-3-THIOL
- Product code: SSC-054959
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 | Shenzhen | Inquiry |
143540-95-8 / 5-[(2-methylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
Basic Information
CAS
143540-95-8
Multi CAS
No
Molecular Formula
C10H11N3OS
Molecular Weight
221.280000
Exact Mass
221.062283
SMILES
CC1=CC=CC=C1OCC2=NC(=S)NN2
InChI
InChI=1S/C10H11N3OS/c1-7-4-2-3-5-8(7)14-6-9-11-10(15)13-12-9/h2-5H,6H2,1H3,(H2,11,12,13,15)
InChIKey
OLIFRVJDHJLJOJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
59.28
TPSA
53.7
LogP / Solubility
WLOGP
2.35
MLOGP
2.07
XLogP3
1.9
Consensus LogP
2.11
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
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)
-2.4
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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