5-(4-Bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
TL;DR: 5-(4-Bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (CAS 39631-33-9) is a chemical compound with molecular formula C8H6BrN3S and molecular weight 254.95 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-(4-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
Also Known As: doxepin, 5-(4-Bromo-phenyl)-4H-[1,2,4]triazole-3-thiol, 5-(4-bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione, 3-(p-Bromophenyl)-5-mercapto-s-triazole, 5-(4-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
| Molecular Formula | C8H6BrN3S |
|---|---|
| Molecular Weight | 254.95 g/mol |
| LogP | 2.89679 |
| Topological Polar Surface Area | 44.47 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 254.94658 |
| Heavy Atoms | 13 |
| Complexity | 456.74142 |
Chemical Identifiers
| CAS Number | 39631-33-9 |
|---|---|
| SMILES | C1=CC(=CC=C1C2=NC(=S)NN2)Br |
Product Overview
5-(4-Bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (CAS 39631-33-9), with molecular formula C8H6BrN3S and molecular weight 254.95 g/mol. IUPAC: 5-(4-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
Chemical Property Profile of 5-(4-Bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
Property Insights of 5-(4-Bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
The XLogP value of 2.89679 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-(4-Bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione. With a topological polar surface area (TPSA) of 44.47 Ų, 5-(4-Bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-(4-Bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione 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
Frequently Asked Questions
What is the CAS number of 5-(4-Bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione?
The CAS number of 5-(4-Bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione is 39631-33-9.
What is the molecular formula of 5-(4-Bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione?
The molecular formula of 5-(4-Bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione is C8H6BrN3S.
What is the molecular weight of 5-(4-Bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione?
The molecular weight of 5-(4-Bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione is 254.95 g/mol.
Where can I buy 5-(4-Bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione?
You can request a quote for 5-(4-Bromophenyl)-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-(4-Bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione?
Yes, KEHONG BIO provides custom synthesis services for 5-(4-Bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.