3-tert-Butyl-1H-1,2,4-triazole-5-thiol
TL;DR: 3-tert-Butyl-1H-1,2,4-triazole-5-thiol (CAS 38449-51-3) is a chemical compound with molecular formula C6H11N3S and molecular weight 157.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-tert-butyl-1,2-dihydro-1,2,4-triazole-3-thione
Also Known As: 5-tert-butyl-4H-1,2,4-triazole-3-thiol, 3-tert-Butyl-1H-1,2,4-triazole-5-thiol, Maybridge4_004243, 5-(tert-Butyl)-1H-1,2,4-triazole-3(2H)-thione, EINECS 253-939-5
| Molecular Formula | C6H11N3S |
|---|---|
| Molecular Weight | 157.07 g/mol |
| LogP | 1.76479 |
| Topological Polar Surface Area | 44.47 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 157.06737 |
| Heavy Atoms | 10 |
| Complexity | 265.01056 |
Chemical Identifiers
| CAS Number | 38449-51-3 |
|---|---|
| SMILES | CC(C)(C)C1=NC(=S)NN1 |
Product Overview
3-tert-Butyl-1H-1,2,4-triazole-5-thiol (CAS 38449-51-3), with molecular formula C6H11N3S and molecular weight 157.07 g/mol. IUPAC: 5-tert-butyl-1,2-dihydro-1,2,4-triazole-3-thione.
Chemical Property Profile of 3-tert-Butyl-1H-1,2,4-triazole-5-thiol
Property Insights of 3-tert-Butyl-1H-1,2,4-triazole-5-thiol
The XLogP value of 1.76479 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-tert-Butyl-1H-1,2,4-triazole-5-thiol. With a topological polar surface area (TPSA) of 44.47 Ų, 3-tert-Butyl-1H-1,2,4-triazole-5-thiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-tert-Butyl-1H-1,2,4-triazole-5-thiol has 2 hydrogen bond donor(s) and 2 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 3-tert-Butyl-1H-1,2,4-triazole-5-thiol?
The CAS number of 3-tert-Butyl-1H-1,2,4-triazole-5-thiol is 38449-51-3.
What is the molecular formula of 3-tert-Butyl-1H-1,2,4-triazole-5-thiol?
The molecular formula of 3-tert-Butyl-1H-1,2,4-triazole-5-thiol is C6H11N3S.
What is the molecular weight of 3-tert-Butyl-1H-1,2,4-triazole-5-thiol?
The molecular weight of 3-tert-Butyl-1H-1,2,4-triazole-5-thiol is 157.07 g/mol.
Where can I buy 3-tert-Butyl-1H-1,2,4-triazole-5-thiol?
You can request a quote for 3-tert-Butyl-1H-1,2,4-triazole-5-thiol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-tert-Butyl-1H-1,2,4-triazole-5-thiol?
Yes, KEHONG BIO provides custom synthesis services for 3-tert-Butyl-1H-1,2,4-triazole-5-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.