CAS RN: 1815596-32-7
4,4′-(4-amino-4H-1,2,4-triazole-3,5-diyl)dibenzoic acid
- Product code: SSC-082505
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: ≥97%
- 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 | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
1815596-32-7 / 4-[4-amino-5-(4-carboxyphenyl)-1,2,4-triazol-3-yl]benzoic acid
Basic Information
CAS
1815596-32-7
Multi CAS
No
Molecular Formula
C16H12N4O4
Molecular Weight
324.290000
Exact Mass
324.085855
SMILES
C1=CC(=CC=C1C2=NN=C(N2N)C3=CC=C(C=C3)C(=O)O)C(=O)O
InChI
InChI=1S/C16H12N4O4/c17-20-13(9-1-5-11(6-2-9)15(21)22)18-19-14(20)10-3-7-12(8-4-10)16(23)24/h1-8H,17H2,(H,21,22)(H,23,24)
InChIKey
YEGGBYRIRLOQOP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
17
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
3
Molar refractivity
84.96
TPSA
131.33
LogP / Solubility
WLOGP
1.72
MLOGP
1.53
XLogP3
1.6
Consensus LogP
1.62
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
