CAS RN: 1832583-40-0
3-chloro-5-nitro-2-(2H-1,2,3-triazol-2-yl)pyridine
- Product code: SSC-084781
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1832583-40-0 / 3-chloro-5-nitro-2-(triazol-2-yl)pyridine
Basic Information
CAS
1832583-40-0
Multi CAS
No
Molecular Formula
C7H4ClN5O2
Molecular Weight
225.590000
Exact Mass
225.005352
SMILES
C1=NN(N=C1)C2=C(C=C(C=N2)[N+](=O)[O-])Cl
InChI
InChI=1S/C7H4ClN5O2/c8-6-3-5(13(14)15)4-9-7(6)12-10-1-2-11-12/h1-4H
InChIKey
UOVBIABPHJGCHB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
50.82
TPSA
86.74
LogP / Solubility
WLOGP
1.22
MLOGP
1.08
XLogP3
1.6
Consensus LogP
1.3
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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