4-(2H-1,3-benzodioxol-5-ylmethyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
TL;DR: 4-(2H-1,3-benzodioxol-5-ylmethyl)-5-phenyl-4H-1,2,4-triazole-3-thiol (CAS 721408-07-7) is a chemical compound with molecular formula C16H13N3O2S and molecular weight 311.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
Also Known As: 4-(2H-1,3-benzodioxol-5-ylmethyl)-5-phenyl-4H-1,2,4-triazole-3-thiol, 4-Benzo[1,3]dioxol-5-ylmethyl-5-phenyl-4H-[1,2,4]triazole-3-thiol, AB00715858-01, 4-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-1H-1,2,4-triazole-5-thione, 4-(1,3-Dioxaindan-5-ylmethyl)-5-phenyl-4h-1,2,4-triazole-3-thiol
| Molecular Formula | C16H13N3O2S |
|---|---|
| Molecular Weight | 311.07 g/mol |
| LogP | 3.38469 |
| Topological Polar Surface Area | 52.07 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 311.07285 |
| Heavy Atoms | 22 |
| Complexity | 870.5975 |
Chemical Identifiers
| CAS Number | 721408-07-7 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)CN3C(=NNC3=S)C4=CC=CC=C4 |
Product Overview
4-(2H-1,3-benzodioxol-5-ylmethyl)-5-phenyl-4H-1,2,4-triazole-3-thiol (CAS 721408-07-7), with molecular formula C16H13N3O2S and molecular weight 311.07 g/mol. IUPAC: 4-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 4-(2H-1,3-benzodioxol-5-ylmethyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
Property Insights of 4-(2H-1,3-benzodioxol-5-ylmethyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
The XLogP value of 3.38469 indicates that 4-(2H-1,3-benzodioxol-5-ylmethyl)-5-phenyl-4H-1,2,4-triazole-3-thiol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.07 Ų, 4-(2H-1,3-benzodioxol-5-ylmethyl)-5-phenyl-4H-1,2,4-triazole-3-thiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(2H-1,3-benzodioxol-5-ylmethyl)-5-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 4-(2H-1,3-benzodioxol-5-ylmethyl)-5-phenyl-4H-1,2,4-triazole-3-thiol?
The CAS number of 4-(2H-1,3-benzodioxol-5-ylmethyl)-5-phenyl-4H-1,2,4-triazole-3-thiol is 721408-07-7.
What is the molecular formula of 4-(2H-1,3-benzodioxol-5-ylmethyl)-5-phenyl-4H-1,2,4-triazole-3-thiol?
The molecular formula of 4-(2H-1,3-benzodioxol-5-ylmethyl)-5-phenyl-4H-1,2,4-triazole-3-thiol is C16H13N3O2S.
What is the molecular weight of 4-(2H-1,3-benzodioxol-5-ylmethyl)-5-phenyl-4H-1,2,4-triazole-3-thiol?
The molecular weight of 4-(2H-1,3-benzodioxol-5-ylmethyl)-5-phenyl-4H-1,2,4-triazole-3-thiol is 311.07 g/mol.
Where can I buy 4-(2H-1,3-benzodioxol-5-ylmethyl)-5-phenyl-4H-1,2,4-triazole-3-thiol?
You can request a quote for 4-(2H-1,3-benzodioxol-5-ylmethyl)-5-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 4-(2H-1,3-benzodioxol-5-ylmethyl)-5-phenyl-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 4-(2H-1,3-benzodioxol-5-ylmethyl)-5-phenyl-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.