3-(adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione
TL;DR: 3-(adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione (CAS 139158-25-1) is a chemical compound with molecular formula C14H21N3S and molecular weight 263.14563 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-(1-adamantyl)-4-ethyl-1H-1,2,4-triazole-5-thione
Also Known As: METHYL BENZOOXAZOL-2-YL-ACETATE, 3-(1-Adamantyl)-4-ethyl-5-mercapto-1,2,4-triazole, 3-(1-adamantyl)-4-ethyl-1H-1,2,4-triazole-5-thione, 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-ethyl-5-tricyclo(3.3.1.1(sup 3,7))dec-1-yl-, 5-(1-Adamantyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
Technical Specifications
| Molecular Formula | C14H21N3S |
| Molecular Weight | 263.14563 g/mol |
| XLogP | 2.9 |
| Topological Polar Surface Area (TPSA) | 59.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 263.14563 Da |
| Heavy Atoms | 18 |
| Complexity | 387.0 |
| SMILES | CCN1C(=NNC1=S)C23CC4CC(C2)CC(C4)C3 |
| InChIKey | ZVCRUHHERRHVBC-UHFFFAOYSA-N |
Chemical Property Profile of 3-(adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione
Property Insights of 3-(adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione. With a topological polar surface area (TPSA) of 59.7 Ų, 3-(adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione 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 3-(adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione?
The CAS number of 3-(adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione is 139158-25-1.
What is the molecular formula of 3-(adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione?
The molecular formula of 3-(adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione is C14H21N3S.
What is the molecular weight of 3-(adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione?
The molecular weight of 3-(adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione is 263.14563 g/mol.
Where can I buy 3-(adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione?
You can request a quote for 3-(adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-(adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione?
Yes, CoreyChem provides custom synthesis services for 3-(adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.