5-(((2-Methyl-5-nitrophenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
TL;DR: 5-(((2-Methyl-5-nitrophenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol (CAS 493013-77-7) is a chemical compound with molecular formula C16H15N5O2S and molecular weight 341.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(2-methyl-5-nitroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
Also Known As: BAS 15425032, 5-(((2-Methyl-5-nitrophenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol, 5-[(2-Methyl-5-nitro-phenylamino)-methyl]-4-phenyl-4H-[1,2,4]triazole-3-thiol, 3-[(2-methyl-5-nitroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione, 5-{[(2-methyl-5-nitrophenyl)amino]methyl}-4-phenyl-1,2,4-triazole-3-thiol
| Molecular Formula | C16H15N5O2S |
|---|---|
| Molecular Weight | 341.09 g/mol |
| LogP | 3.75861 |
| Topological Polar Surface Area | 88.78 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 341.09464 |
| Heavy Atoms | 24 |
| Complexity | 933.14087 |
Chemical Identifiers
| CAS Number | 493013-77-7 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)[N+](=O)[O-])NCC2=NNC(=S)N2C3=CC=CC=C3 |
Product Overview
5-(((2-Methyl-5-nitrophenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol (CAS 493013-77-7), with molecular formula C16H15N5O2S and molecular weight 341.09 g/mol. IUPAC: 3-[(2-methyl-5-nitroanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 5-(((2-Methyl-5-nitrophenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
Property Insights of 5-(((2-Methyl-5-nitrophenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
The XLogP value of 3.75861 indicates that 5-(((2-Methyl-5-nitrophenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 88.78 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-(((2-Methyl-5-nitrophenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol. Following Lipinski's Rule of Five, 5-(((2-Methyl-5-nitrophenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol has 2 hydrogen bond donor(s) and 5 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-(((2-Methyl-5-nitrophenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol?
The CAS number of 5-(((2-Methyl-5-nitrophenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol is 493013-77-7.
What is the molecular formula of 5-(((2-Methyl-5-nitrophenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol?
The molecular formula of 5-(((2-Methyl-5-nitrophenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol is C16H15N5O2S.
What is the molecular weight of 5-(((2-Methyl-5-nitrophenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol?
The molecular weight of 5-(((2-Methyl-5-nitrophenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol is 341.09 g/mol.
Where can I buy 5-(((2-Methyl-5-nitrophenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol?
You can request a quote for 5-(((2-Methyl-5-nitrophenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-(((2-Methyl-5-nitrophenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 5-(((2-Methyl-5-nitrophenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.