CAS RN: 2245111-21-9
1H-1,2,4-Triazole, 3-(5-chloro-2-methoxy-3-nitrophenyl)-1-methyl-
- Product code: SSC-109667
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 | Hong Kong | Inquiry |
2245111-21-9 / 3-(5-chloro-2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole
Basic Information
CAS
2245111-21-9
Multi CAS
No
Molecular Formula
C10H9ClN4O3
Molecular Weight
268.650000
Exact Mass
268.036318
SMILES
CN1C=NC(=N1)C2=C(C(=CC(=C2)Cl)[N+](=O)[O-])OC
InChI
InChI=1S/C10H9ClN4O3/c1-14-5-12-10(13-14)7-3-6(11)4-8(15(16)17)9(7)18-2/h3-5H,1-2H3
InChIKey
SSLNNYAYKIRANI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
64.66
TPSA
83.08
LogP / Solubility
WLOGP
2.05
MLOGP
1.81
XLogP3
2.1
Consensus LogP
1.99
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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