CAS RN: 2163052-04-6
2,5-Bis(1,2,4-triazol-1-yl)terephthalic acid
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-103653
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 |
2163052-04-6 / 2,5-bis(1,2,4-triazol-1-yl)terephthalic acid
Basic Information
CAS
2163052-04-6
Multi CAS
No
Molecular Formula
C12H8N6O4
Molecular Weight
300.230000
Exact Mass
300.060703
SMILES
C1=C(C(=CC(=C1N2C=NC=N2)C(=O)O)N3C=NC=N3)C(=O)O
InChI
InChI=1S/C12H8N6O4/c19-11(20)7-1-9(17-5-13-3-15-17)8(12(21)22)2-10(7)18-6-14-4-16-18/h1-6H,(H,19,20)(H,21,22)
InChIKey
RWLIKKYPSHXLNR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
2
Molar refractivity
70.19
TPSA
136.02
LogP / Solubility
WLOGP
0.24
MLOGP
0.23
XLogP3
0.5
Consensus LogP
0.32
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
Class (SILICOS-IT)
Moderately 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)
-4.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
