![CAS 725221-36-3 3-[(PROP-2-YNYLAMINO)SULFONYL]BENZOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2131993.gif)
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 | Beijing | Inquiry |
725221-36-3 / 3-[(2-chlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
Basic Information
CAS
725221-36-3
Multi CAS
Yes
Molecular Formula
C10H10CLN3OS
Molecular Weight
255.720000
Exact Mass
255.023311
InChI
InChI=1S/C10H10ClN3OS/c1-14-9(12-13-10(14)16)6-15-8-5-3-2-4-7(8)11/h2-5H,6H2,1H3,(H,13,16)
InChIKey
GRAGFJHCOHGUHJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.18
TPSA
42.84
LogP / Solubility
WLOGP
2.71
MLOGP
2.39
XLogP3
2.3
Consensus LogP
2.47
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
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)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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