CAS RN: 216959-87-4
4-(1H-1,2,3-Triazol-1-yl)benzoic acid
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-104389
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.25g, 1g, 5g, 10g, 25g
- Available purity: >96%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | >96% | 1 In Stock | Beijing | Inquiry |
| 1g | >96% | 1 In Stock | Shenzhen | Inquiry |
| 5g | >96% | 1 In Stock | Shanghai | Inquiry |
| 10g | >96% | 1 In Stock | Hong Kong | Inquiry |
| 25g | >96% | 1 In Stock | Shanghai | Inquiry |
216959-87-4 / 4-(triazol-1-yl)benzoic acid
Basic Information
CAS
216959-87-4
Multi CAS
No
Molecular Formula
C9H7N3O2
Molecular Weight
189.170000
Exact Mass
189.053826
SMILES
C1=CC(=CC=C1C(=O)O)N2C=CN=N2
InChI
InChI=1S/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-6-5-10-11-12/h1-6H,(H,13,14)
InChIKey
JTHKCLWGWCRWRN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
48.32
TPSA
68.01
LogP / Solubility
WLOGP
0.97
MLOGP
0.85
XLogP3
0.9
Consensus LogP
0.91
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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