5-mercapto-4-(2-phenylethyl)-4H-1,2,4-triazol-3-ol
TL;DR: 5-mercapto-4-(2-phenylethyl)-4H-1,2,4-triazol-3-ol (CAS 110062-45-8) is a chemical compound with molecular formula C10H11N3OS and molecular weight 221.06229 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-(2-phenylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
Also Known As: 5-mercapto-4-(2-phenylethyl)-4H-1,2,4-triazol-3-ol, 5-Mercapto-4-phenethyl-4H-1,2,4-triazol-3-ol, 4-(2-phenylethyl)-5-sulfanyl-4H-1,2,4-triazol-3-ol, 4-(2-phenylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one, 4-Phenaethyl-5-thioxo-[1,2,4]triazolidin-3-on
Technical Specifications
| Molecular Formula | C10H11N3OS |
| Molecular Weight | 221.06229 g/mol |
| XLogP | 1.7 |
| Topological Polar Surface Area (TPSA) | 76.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 221.06229 Da |
| Heavy Atoms | 15 |
| Complexity | 263.0 |
| SMILES | C1=CC=C(C=C1)CCN2C(=O)NNC2=S |
| InChIKey | KJXNUVNCFDNFIH-UHFFFAOYSA-N |
Chemical Property Profile of 5-mercapto-4-(2-phenylethyl)-4H-1,2,4-triazol-3-ol
Property Insights of 5-mercapto-4-(2-phenylethyl)-4H-1,2,4-triazol-3-ol
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-mercapto-4-(2-phenylethyl)-4H-1,2,4-triazol-3-ol. The TPSA of 76.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-mercapto-4-(2-phenylethyl)-4H-1,2,4-triazol-3-ol. Following Lipinski's Rule of Five, 5-mercapto-4-(2-phenylethyl)-4H-1,2,4-triazol-3-ol 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
What is the CAS number of 5-mercapto-4-(2-phenylethyl)-4H-1,2,4-triazol-3-ol?
The CAS number of 5-mercapto-4-(2-phenylethyl)-4H-1,2,4-triazol-3-ol is 110062-45-8.
What is the molecular formula of 5-mercapto-4-(2-phenylethyl)-4H-1,2,4-triazol-3-ol?
The molecular formula of 5-mercapto-4-(2-phenylethyl)-4H-1,2,4-triazol-3-ol is C10H11N3OS.
What is the molecular weight of 5-mercapto-4-(2-phenylethyl)-4H-1,2,4-triazol-3-ol?
The molecular weight of 5-mercapto-4-(2-phenylethyl)-4H-1,2,4-triazol-3-ol is 221.06229 g/mol.
Where can I buy 5-mercapto-4-(2-phenylethyl)-4H-1,2,4-triazol-3-ol?
You can request a quote for 5-mercapto-4-(2-phenylethyl)-4H-1,2,4-triazol-3-ol directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 5-mercapto-4-(2-phenylethyl)-4H-1,2,4-triazol-3-ol?
Yes, CoreyChem provides custom synthesis services for 5-mercapto-4-(2-phenylethyl)-4H-1,2,4-triazol-3-ol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.