5-(4-bromophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
TL;DR: 5-(4-bromophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol (CAS 494194-50-2) is a chemical compound with molecular formula C9H8BrN3S and molecular weight 268.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(4-bromophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
Also Known As: 5-(4-bromophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol, 5-(4-Bromophenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione, 3-(4-bromophenyl)-4-methyl-1H-1,2,4-triazole-5-thione, BAS 02255287, 5-(4-Bromo-phenyl)-4-methyl-4H-[1,2,4]triazole-3-thiol
| Molecular Formula | C9H8BrN3S |
|---|---|
| Molecular Weight | 268.96 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 59.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 268.96222 |
| Heavy Atoms | 14 |
| Complexity | 271.0 |
Chemical Identifiers
| CAS Number | 494194-50-2 |
|---|---|
| SMILES | CN1C(=NNC1=S)C2=CC=C(C=C2)Br |
| InChIKey | FHXAECCDIGEICD-UHFFFAOYSA-N |
Product Overview
5-(4-bromophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol (CAS 494194-50-2), with molecular formula C9H8BrN3S and molecular weight 268.96 g/mol. IUPAC: 3-(4-bromophenyl)-4-methyl-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 5-(4-bromophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
Property Insights of 5-(4-bromophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-(4-bromophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol. With a topological polar surface area (TPSA) of 59.7 Ų, 5-(4-bromophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-(4-bromophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol has 1 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)-4-methyl-4H-1,2,4-triazole-3-thiol?
The CAS number of 5-(4-bromophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol is 494194-50-2.
What is the molecular formula of 5-(4-bromophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol?
The molecular formula of 5-(4-bromophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol is C9H8BrN3S.
What is the molecular weight of 5-(4-bromophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol?
The molecular weight of 5-(4-bromophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol is 268.96 g/mol.
Where can I buy 5-(4-bromophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol?
You can request a quote for 5-(4-bromophenyl)-4-methyl-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-(4-bromophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 5-(4-bromophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.