4-amino-5-(4-tert-butylphenoxymethyl)-4H-1,2,4-triazole-3-thiol
TL;DR: 4-amino-5-(4-tert-butylphenoxymethyl)-4H-1,2,4-triazole-3-thiol (CAS 496784-99-7) is a chemical compound with molecular formula C13H18N4OS and molecular weight 278.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-amino-3-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
Also Known As: 4-amino-5-(4-tert-butylphenoxymethyl)-4H-1,2,4-triazole-3-thiol, 4-amino-5-[(4-tert-butylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol, UPCMLD0ENAT5894527:001, 4-amino-3-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazole-5-thione, AN-891/37311001
| Molecular Formula | C13H18N4OS |
|---|---|
| Molecular Weight | 278.12 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 95.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 278.12012 |
| Heavy Atoms | 19 |
| Complexity | 369.0 |
Chemical Identifiers
| CAS Number | 496784-99-7 |
|---|---|
| SMILES | CC(C)(C)C1=CC=C(C=C1)OCC2=NNC(=S)N2N |
| InChIKey | SMZUXYWGELHKIX-UHFFFAOYSA-N |
Product Overview
4-amino-5-(4-tert-butylphenoxymethyl)-4H-1,2,4-triazole-3-thiol (CAS 496784-99-7), with molecular formula C13H18N4OS and molecular weight 278.12 g/mol. IUPAC: 4-amino-3-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 4-amino-5-(4-tert-butylphenoxymethyl)-4H-1,2,4-triazole-3-thiol
Property Insights of 4-amino-5-(4-tert-butylphenoxymethyl)-4H-1,2,4-triazole-3-thiol
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-amino-5-(4-tert-butylphenoxymethyl)-4H-1,2,4-triazole-3-thiol. The TPSA of 95.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-amino-5-(4-tert-butylphenoxymethyl)-4H-1,2,4-triazole-3-thiol. Following Lipinski's Rule of Five, 4-amino-5-(4-tert-butylphenoxymethyl)-4H-1,2,4-triazole-3-thiol has 2 hydrogen bond donor(s) and 4 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-amino-5-(4-tert-butylphenoxymethyl)-4H-1,2,4-triazole-3-thiol?
The CAS number of 4-amino-5-(4-tert-butylphenoxymethyl)-4H-1,2,4-triazole-3-thiol is 496784-99-7.
What is the molecular formula of 4-amino-5-(4-tert-butylphenoxymethyl)-4H-1,2,4-triazole-3-thiol?
The molecular formula of 4-amino-5-(4-tert-butylphenoxymethyl)-4H-1,2,4-triazole-3-thiol is C13H18N4OS.
What is the molecular weight of 4-amino-5-(4-tert-butylphenoxymethyl)-4H-1,2,4-triazole-3-thiol?
The molecular weight of 4-amino-5-(4-tert-butylphenoxymethyl)-4H-1,2,4-triazole-3-thiol is 278.12 g/mol.
Where can I buy 4-amino-5-(4-tert-butylphenoxymethyl)-4H-1,2,4-triazole-3-thiol?
You can request a quote for 4-amino-5-(4-tert-butylphenoxymethyl)-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-amino-5-(4-tert-butylphenoxymethyl)-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 4-amino-5-(4-tert-butylphenoxymethyl)-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.