![4-{[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol structure](/static/products/956/956629-28-0.png)
4-{[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
TL;DR: 4-{[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol (CAS 956629-28-0) is a chemical compound with molecular formula C21H20N6OS and molecular weight 404.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
Also Known As: 4-{[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol, (E)-4-(((3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol, 4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione, 4-{[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}-5-(phenoxymethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
| Molecular Formula | C21H20N6OS |
|---|---|
| Molecular Weight | 404.14 g/mol |
| LogP | 4.20443 |
| Topological Polar Surface Area | 73.02 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 404.14194 |
| Heavy Atoms | 29 |
| Complexity | 1191.1469 |
Chemical Identifiers
| CAS Number | 956629-28-0 |
|---|---|
| SMILES | CC1=C(C(=NN1C2=CC=CC=C2)C)/C=N/N3C(=NNC3=S)COC4=CC=CC=C4 |
Product Overview
4-{[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol (CAS 956629-28-0), with molecular formula C21H20N6OS and molecular weight 404.14 g/mol. IUPAC: 4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 4-{[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
Property Insights of 4-{[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
The XLogP value of 4.20443 indicates that 4-{[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 73.02 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-{[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol. Following Lipinski's Rule of Five, 4-{[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol 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-{[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol?
The CAS number of 4-{[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol is 956629-28-0.
What is the molecular formula of 4-{[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol?
The molecular formula of 4-{[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol is C21H20N6OS.
What is the molecular weight of 4-{[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol?
The molecular weight of 4-{[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol is 404.14 g/mol.
Where can I buy 4-{[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol?
You can request a quote for 4-{[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-{[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 4-{[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.