![4-[(4H-1,2,4-Triazol-4-ylimino)methyl]benzoic acid structure](/static/products/3554/35546-45-3.webp)
4-[(4H-1,2,4-Triazol-4-ylimino)methyl]benzoic acid
TL;DR: 4-[(4H-1,2,4-Triazol-4-ylimino)methyl]benzoic acid (CAS 35546-45-3) is a chemical compound with molecular formula C10H8N4O2 and molecular weight 216.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1,2,4-triazol-4-yliminomethyl)benzoic acid
Also Known As: BAS 00944252, 4-(1,2,4-triazol-4-yliminomethyl)benzoic acid, 4-[(4H-1,2,4-Triazol-4-ylimino)methyl]benzoic acid, 4-{[(4H-1,2,4-Triazol-4-yl)imino]methyl}benzoic acid
| Molecular Formula | C10H8N4O2 |
|---|---|
| Molecular Weight | 216.06 g/mol |
| LogP | 0.7 |
| Topological Polar Surface Area | 80.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 216.06473 |
| Heavy Atoms | 16 |
| Complexity | 268.0 |
Chemical Identifiers
| CAS Number | 35546-45-3 |
|---|---|
| SMILES | C1=CC(=CC=C1C=NN2C=NN=C2)C(=O)O |
| InChIKey | SFOMSYHWRVDKTB-UHFFFAOYSA-N |
Product Overview
4-[(4H-1,2,4-Triazol-4-ylimino)methyl]benzoic acid (CAS 35546-45-3), with molecular formula C10H8N4O2 and molecular weight 216.06 g/mol. IUPAC: 4-(1,2,4-triazol-4-yliminomethyl)benzoic acid.
Chemical Property Profile of 4-[(4H-1,2,4-Triazol-4-ylimino)methyl]benzoic acid
Property Insights of 4-[(4H-1,2,4-Triazol-4-ylimino)methyl]benzoic acid
The XLogP value of 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-[(4H-1,2,4-Triazol-4-ylimino)methyl]benzoic acid. The TPSA of 80.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-[(4H-1,2,4-Triazol-4-ylimino)methyl]benzoic acid. Following Lipinski's Rule of Five, 4-[(4H-1,2,4-Triazol-4-ylimino)methyl]benzoic acid has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-[(4H-1,2,4-Triazol-4-ylimino)methyl]benzoic acid?
The CAS number of 4-[(4H-1,2,4-Triazol-4-ylimino)methyl]benzoic acid is 35546-45-3.
What is the molecular formula of 4-[(4H-1,2,4-Triazol-4-ylimino)methyl]benzoic acid?
The molecular formula of 4-[(4H-1,2,4-Triazol-4-ylimino)methyl]benzoic acid is C10H8N4O2.
What is the molecular weight of 4-[(4H-1,2,4-Triazol-4-ylimino)methyl]benzoic acid?
The molecular weight of 4-[(4H-1,2,4-Triazol-4-ylimino)methyl]benzoic acid is 216.06 g/mol.
Where can I buy 4-[(4H-1,2,4-Triazol-4-ylimino)methyl]benzoic acid?
You can request a quote for 4-[(4H-1,2,4-Triazol-4-ylimino)methyl]benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-[(4H-1,2,4-Triazol-4-ylimino)methyl]benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-[(4H-1,2,4-Triazol-4-ylimino)methyl]benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.