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: 1g, 0.1g, 0.25g, 5g, 10g
- Available purity: ≥95%
- Inventory rows with stock: 10
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 4 In Stock | Shanghai | Inquiry |
| 1g | -- | 3 In Stock | Beijing | Inquiry |
| 0.1g | -- | 2 In Stock | Shanghai | Inquiry |
| 0.1g | ≥95% | 2 In Stock | Shanghai | Inquiry |
| 0.25g | -- | 1 In Stock | Beijing | Inquiry |
| 0.25g | ≥95% | 1 In Stock | Shenzhen | Inquiry |
| 5g | -- | 1 In Stock | Beijing | Inquiry |
| 5g | ≥95% | 1 In Stock | Beijing | Inquiry |
| 10g | -- | 1 In Stock | Hong Kong | Inquiry |
| 10g | ≥95% | 1 In Stock | Hong Kong | Inquiry |
56804-98-9 / 5-methyl-1H-1,2,4-triazole-3-carbaldehyde
Basic Information
CAS
56804-98-9
Multi CAS
No
Molecular Formula
C4H5N3O
Molecular Weight
111.100000
Exact Mass
111.043262
InChI
InChI=1S/C4H5N3O/c1-3-5-4(2-8)7-6-3/h2H,1H3,(H,5,6,7)
InChIKey
TXNWXXKJPZYOKA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
26.51
TPSA
58.64
LogP / Solubility
WLOGP
-0.07
MLOGP
-0.08
XLogP3
0.2
Consensus LogP
0.02
Log S (ESOL)
-0.88
Class (ESOL)
Very soluble
Log S (Ali)
-0.42
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.44
Class (SILICOS-IT)
Very 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)
-3.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
