CAS RN: 26663-15-0
Dimethyl 1H-1,2,4-Triazole-3,5-dicarboxylate
- Product code: SSC-124747
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, 0.25g, 5g, 0.1g, 10g
- Available purity: >95%
- Inventory rows with stock: 4
- 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% | 5 In Stock | Shenzhen | Inquiry |
| 0.25g | >95% | 4 In Stock | Shanghai | Inquiry |
| 5g | >95% | 3 In Stock | Shanghai | Inquiry |
| 0.1g | >95% | 2 In Stock | Beijing | Inquiry |
| 10g | >95% | 0 Out of Stock | Shanghai | Inquiry |
26663-15-0 / dimethyl 1H-1,2,4-triazole-3,5-dicarboxylate
Basic Information
CAS
26663-15-0
Multi CAS
No
Molecular Formula
C6H7N3O4
Molecular Weight
185.140000
Exact Mass
185.043656
SMILES
COC(=O)C1=NC(=NN1)C(=O)OC
InChI
InChI=1S/C6H7N3O4/c1-12-5(10)3-7-4(9-8-3)6(11)13-2/h1-2H3,(H,7,8,9)
InChIKey
BUVQCFVPDTUNPN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
39.06
TPSA
94.17
LogP / Solubility
WLOGP
-0.62
MLOGP
-0.55
XLogP3
0.4
Consensus LogP
-0.26
Log S (ESOL)
-0.75
Class (ESOL)
Very soluble
Log S (Ali)
-0.63
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.59
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
