![CAS 733795-49-8 2-[(4H-1,2,4-TRIAZOL-3-YLTHIO)METHYL]BENZOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1144677.gif)
CAS RN: 733795-49-8
2-[(4H-1,2,4-TRIAZOL-3-YLTHIO)METHYL]BENZOIC ACID
- Product code: SSC-182849
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 |
733795-49-8 / 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid
Basic Information
CAS
733795-49-8
Multi CAS
Yes
Molecular Formula
C10H9N3O2S
Molecular Weight
235.260000
Exact Mass
235.041548
InChI
InChI=1S/C10H9N3O2S/c14-9(15)8-4-2-1-3-7(8)5-16-10-11-6-12-13-10/h1-4,6H,5H2,(H,14,15)(H,11,12,13)
InChIKey
JVHKRPSXLPNVSP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
59.35
TPSA
78.87
LogP / Solubility
WLOGP
1.8
MLOGP
1.58
XLogP3
1.9
Consensus LogP
1.76
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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