![CAS 76111-25-6 5-[(2-METHYLPHENOXY)METHYL]-4-PHENYL-4H-1,2,4-TRIAZOLE-3-THIOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB4319511.gif)
CAS RN: 76111-25-6
5-[(2-METHYLPHENOXY)METHYL]-4-PHENYL-4H-1,2,4-TRIAZOLE-3-THIOL
- Product code: SSC-185554
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
76111-25-6 / 3-[(2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
Basic Information
CAS
76111-25-6
Multi CAS
No
Molecular Formula
C16H15N3OS
Molecular Weight
297.400000
Exact Mass
297.093583
InChI
InChI=1S/C16H15N3OS/c1-12-7-5-6-10-14(12)20-11-15-17-18-16(21)19(15)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,18,21)
InChIKey
SQFPWKNPZIGKGW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
17
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
84.26
TPSA
42.84
LogP / Solubility
WLOGP
3.82
MLOGP
3.37
XLogP3
3.6
Consensus LogP
3.6
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.24
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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