5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
TL;DR: 5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol (CAS 91759-69-2) is a chemical compound with molecular formula C16H15N3O2S and molecular weight 313.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
Also Known As: 5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol, TimTec1_004069, BAS 01856022, 3-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione, AB00089221-01
| Molecular Formula | C16H15N3O2S |
|---|---|
| Molecular Weight | 313.09 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 78.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 313.0885 |
| Heavy Atoms | 22 |
| Complexity | 437.0 |
Chemical Identifiers
| CAS Number | 91759-69-2 |
|---|---|
| SMILES | COC1=C(C=C(C=C1)C2=NNC(=S)N2C3=CC=CC=C3)OC |
| InChIKey | VWQIHWAMQDBWDM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol (CAS 91759-69-2), with molecular formula C16H15N3O2S and molecular weight 313.09 g/mol. IUPAC: 3-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
Property Insights of 5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
The XLogP value of 3.1 indicates that 5-(3,4-dimethoxyphenyl)-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 78.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol. Following Lipinski's Rule of Five, 5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol has 1 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-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol?
The CAS number of 5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol is 91759-69-2.
What is the molecular formula of 5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol?
The molecular formula of 5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol is C16H15N3O2S.
What is the molecular weight of 5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol?
The molecular weight of 5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol is 313.09 g/mol.
Where can I buy 5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol?
You can request a quote for 5-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.