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: 0.1g, 0.25g, 1g, 5g, 10g
- Available purity: >97%
- 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 |
|---|---|---|---|---|
| 0.1g | >97% | 4 In Stock | Hong Kong | Inquiry |
| 0.25g | >97% | 4 In Stock | Shenzhen | Inquiry |
| 1g | >97% | 4 In Stock | Beijing | Inquiry |
| 5g | >97% | 4 In Stock | Hong Kong | Inquiry |
| 10g | >97% | 4 In Stock | Shenzhen | Inquiry |
1204736-25-3 / 1-methyl-5-nitrotriazole
1-Methyl-5-nitro-1,2,3-triazole | 1-methyl-5-nitro-1H-1,2,3-triazole | 1-methyl-5-nitrotriazole
Basic Information
CAS
1204736-25-3
Multi CAS
No
Molecular Formula
C3H4N4O2
Molecular Weight
128.090000
Exact Mass
128.033425
SMILES
CN1C(=CN=N1)[N+](=O)[O-]
InChI
InChI=1S/C3H4N4O2/c1-6-3(7(8)9)2-4-5-6/h2H,1H3
InChIKey
BWGRZGKYADPMCI-UHFFFAOYSA-N
Synonyms
1-Methyl-5-nitro-1,2,3-triazole
1-methyl-5-nitro-1H-1,2,3-triazole
1-methyl-5-nitrotriazole
MFCD26045236
SCHEMBL14911615
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
27.66
TPSA
73.85
LogP / Solubility
WLOGP
-0.28
MLOGP
-0.25
XLogP3
-0.1
Consensus LogP
-0.21
Log S (ESOL)
-0.8
Class (ESOL)
Very soluble
Log S (Ali)
-0.41
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.38
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)
-3.7
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
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