(E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid
TL;DR: (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid (CAS 1037569-33-7) is a chemical compound with molecular formula C14H12N6O2S and molecular weight 328.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(E)-[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
Also Known As: (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid, 4-[(E)-[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid, 4-[(E)-{[3-(5-methyl-1H-pyrazol-3-yl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]imino}methyl]benzoic acid, 4-[[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic Acid, 4-{(1E)-2-[5-(3-methylpyrazol-5-yl)-3-sulfanyl(1,2,4-triazol-4-yl)]-2-azavinyl }benzoic acid
| Molecular Formula | C14H12N6O2S |
|---|---|
| Molecular Weight | 328.07 g/mol |
| LogP | 2.21961 |
| Topological Polar Surface Area | 111.95 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 328.07425 |
| Heavy Atoms | 23 |
| Complexity | 934.83575 |
Chemical Identifiers
| CAS Number | 1037569-33-7 |
|---|---|
| SMILES | CC1=CC(=NN1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)C(=O)O |
Product Overview
(E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid (CAS 1037569-33-7), with molecular formula C14H12N6O2S and molecular weight 328.07 g/mol. IUPAC: 4-[(E)-[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid.
Chemical Property Profile of (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid
Property Insights of (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid
The XLogP value of 2.21961 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid. The TPSA of 111.95 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid. Following Lipinski's Rule of Five, (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid has 3 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 (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid?
The CAS number of (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid is 1037569-33-7.
What is the molecular formula of (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid?
The molecular formula of (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid is C14H12N6O2S.
What is the molecular weight of (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid?
The molecular weight of (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid is 328.07 g/mol.
Where can I buy (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid?
You can request a quote for (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)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 (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for (E)-4-(((3-mercapto-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.