CAS RN: 70965-24-1
1H-1,2,4-Triazole-1-acetic acid, 3-nitro-, ethyl ester
- Product code: SSC-180655
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 |
70965-24-1 / ethyl 2-(3-nitro-1,2,4-triazol-1-yl)acetate
Basic Information
CAS
70965-24-1
Multi CAS
No
Molecular Formula
C6H8N4O4
Molecular Weight
200.150000
Exact Mass
200.054555
InChI
InChI=1S/C6H8N4O4/c1-2-14-5(11)3-9-4-7-6(8-9)10(12)13/h4H,2-3H2,1H3
InChIKey
IJKYMLBNYHCLIH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
43.31
TPSA
100.15
LogP / Solubility
WLOGP
-0.25
MLOGP
-0.22
Consensus LogP
-0.16
Log S (ESOL)
-0.92
Class (ESOL)
Very soluble
Log S (Ali)
-1.02
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.23
Class (SILICOS-IT)
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)
-4.12
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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