5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
TL;DR: 5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (CAS 6219-47-2) is a chemical compound with molecular formula C8H6N4O2S and molecular weight 222.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-(3-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
Also Known As: 5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione, 5-(3-nitrophenyl)-4H-1,2,4-triazole-3-thiol, 5-(3-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione, BAS 00539338, 3-(3-Nitrophenyl)-1H-1,2,4-triazole-5(4H)-thione
| Molecular Formula | C8H6N4O2S |
|---|---|
| Molecular Weight | 222.02 g/mol |
| LogP | 2.04249 |
| Topological Polar Surface Area | 87.61 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 222.02115 |
| Heavy Atoms | 15 |
| Complexity | 559.51935 |
Chemical Identifiers
| CAS Number | 6219-47-2 |
|---|---|
| SMILES | C1=CC(=CC(=C1)[N+](=O)[O-])C2=NC(=S)NN2 |
Product Overview
5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (CAS 6219-47-2), with molecular formula C8H6N4O2S and molecular weight 222.02 g/mol. IUPAC: 5-(3-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
Chemical Property Profile of 5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
Property Insights of 5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
The XLogP value of 2.04249 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione. The TPSA of 87.61 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione. Following Lipinski's Rule of Five, 5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione 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 5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione?
The CAS number of 5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione is 6219-47-2.
What is the molecular formula of 5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione?
The molecular formula of 5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione is C8H6N4O2S.
What is the molecular weight of 5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione?
The molecular weight of 5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione is 222.02 g/mol.
Where can I buy 5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione?
You can request a quote for 5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione?
Yes, KEHONG BIO provides custom synthesis services for 5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.