5-(1-adamantyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
TL;DR: 5-(1-adamantyl)-4-phenyl-4H-1,2,4-triazole-3-thiol (CAS 139158-29-5) is a chemical compound with molecular formula C18H21N3S and molecular weight 311.14563 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-(1-adamantyl)-4-phenyl-1H-1,2,4-triazole-5-thione
Also Known As: 5-(1-adamantyl)-4-phenyl-4H-1,2,4-triazole-3-thiol, 5-adamantanyl-4-phenyl-1,2,4-triazole-3-thiol, 3-(1-adamantyl)-4-phenyl-1H-1,2,4-triazole-5-thione, 4-phenyl-5-(tricyclo[3.3.1.1~3,7~]dec-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione, 4-phenyl-5-[(3r)-adamantan-1-yl]-4H-1,2,4-triazole-3-thiol
Technical Specifications
| Molecular Formula | C18H21N3S |
| Molecular Weight | 311.14563 g/mol |
| XLogP | 4.1 |
| Topological Polar Surface Area (TPSA) | 59.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 311.14563 Da |
| Heavy Atoms | 22 |
| Complexity | 479.0 |
| SMILES | C1C2CC3CC1CC(C2)(C3)C4=NNC(=S)N4C5=CC=CC=C5 |
| InChIKey | JELYZKZJXWUPJY-UHFFFAOYSA-N |
Chemical Property Profile of 5-(1-adamantyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
Property Insights of 5-(1-adamantyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
The XLogP value of 4.1 indicates that 5-(1-adamantyl)-4-phenyl-4H-1,2,4-triazole-3-thiol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.7 Ų, 5-(1-adamantyl)-4-phenyl-4H-1,2,4-triazole-3-thiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-(1-adamantyl)-4-phenyl-4H-1,2,4-triazole-3-thiol has 1 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 5-(1-adamantyl)-4-phenyl-4H-1,2,4-triazole-3-thiol?
The CAS number of 5-(1-adamantyl)-4-phenyl-4H-1,2,4-triazole-3-thiol is 139158-29-5.
What is the molecular formula of 5-(1-adamantyl)-4-phenyl-4H-1,2,4-triazole-3-thiol?
The molecular formula of 5-(1-adamantyl)-4-phenyl-4H-1,2,4-triazole-3-thiol is C18H21N3S.
What is the molecular weight of 5-(1-adamantyl)-4-phenyl-4H-1,2,4-triazole-3-thiol?
The molecular weight of 5-(1-adamantyl)-4-phenyl-4H-1,2,4-triazole-3-thiol is 311.14563 g/mol.
Where can I buy 5-(1-adamantyl)-4-phenyl-4H-1,2,4-triazole-3-thiol?
You can request a quote for 5-(1-adamantyl)-4-phenyl-4H-1,2,4-triazole-3-thiol directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 5-(1-adamantyl)-4-phenyl-4H-1,2,4-triazole-3-thiol?
Yes, CoreyChem provides custom synthesis services for 5-(1-adamantyl)-4-phenyl-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.