![CAS 722464-29-1 5-(BIPHENYL-2-YLOXYMETHYL)-4-(2-METHOXY-ETHYL)-4H-[1,2,4]TRIAZOLE-3-THIOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0272452.gif)
CAS RN: 722464-29-1
5-(BIPHENYL-2-YLOXYMETHYL)-4-(2-METHOXY-ETHYL)-4H-[1,2,4]TRIAZOLE-3-THIOL
- Product code: SSC-181801
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 | Shanghai | Inquiry |
722464-29-1 / 4-(2-methoxyethyl)-3-[(2-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
Basic Information
CAS
722464-29-1
Multi CAS
No
Molecular Formula
C18H19N3O2S
Molecular Weight
341.400000
Exact Mass
341.119798
InChI
InChI=1S/C18H19N3O2S/c1-22-12-11-21-17(19-20-18(21)24)13-23-16-10-6-5-9-15(16)14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,20,24)
InChIKey
KBZXGECOQLQMDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
17
Fraction Csp3
0.22
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
95.5
TPSA
52.07
LogP / Solubility
WLOGP
3.83
MLOGP
3.39
XLogP3
3.2
Consensus LogP
3.47
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.9
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08
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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![CAS 722464-39-3 5-[BENZYL-(3-TRIFLUOROMETHYL-PHENYL)-SULFAMOYL]-2-CHLORO-BENZOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2243126.gif)
