4-butyl-3-(phenylmethyl)-1H-1,2,4-triazole-5-thione
TL;DR: 4-butyl-3-(phenylmethyl)-1H-1,2,4-triazole-5-thione (CAS 626223-99-2) is a chemical compound with molecular formula C13H17N3S and molecular weight 247.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-benzyl-4-butyl-1H-1,2,4-triazole-5-thione
Also Known As: 5-Benzyl-4-butyl-4H-1,2,4-triazole-3-thiol, 3-benzyl-4-butyl-1H-1,2,4-triazole-5-thione, 5-Benzyl-4-butyl-4H-[1,2,4]triazole-3-thiol, BAS 07438912, 4-butyl-3-(phenylmethyl)-1H-1,2,4-triazole-5-thione
| Molecular Formula | C13H17N3S |
|---|---|
| Molecular Weight | 247.11 g/mol |
| LogP | 3.33159 |
| Topological Polar Surface Area | 33.61 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 247.11432 |
| Heavy Atoms | 17 |
| Complexity | 512.9609 |
Chemical Identifiers
| CAS Number | 626223-99-2 |
|---|---|
| SMILES | CCCCN1C(=NNC1=S)CC2=CC=CC=C2 |
Product Overview
4-butyl-3-(phenylmethyl)-1H-1,2,4-triazole-5-thione (CAS 626223-99-2), with molecular formula C13H17N3S and molecular weight 247.11 g/mol. IUPAC: 3-benzyl-4-butyl-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 4-butyl-3-(phenylmethyl)-1H-1,2,4-triazole-5-thione
Property Insights of 4-butyl-3-(phenylmethyl)-1H-1,2,4-triazole-5-thione
The XLogP value of 3.33159 indicates that 4-butyl-3-(phenylmethyl)-1H-1,2,4-triazole-5-thione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 33.61 Ų, 4-butyl-3-(phenylmethyl)-1H-1,2,4-triazole-5-thione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-butyl-3-(phenylmethyl)-1H-1,2,4-triazole-5-thione 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 4-butyl-3-(phenylmethyl)-1H-1,2,4-triazole-5-thione?
The CAS number of 4-butyl-3-(phenylmethyl)-1H-1,2,4-triazole-5-thione is 626223-99-2.
What is the molecular formula of 4-butyl-3-(phenylmethyl)-1H-1,2,4-triazole-5-thione?
The molecular formula of 4-butyl-3-(phenylmethyl)-1H-1,2,4-triazole-5-thione is C13H17N3S.
What is the molecular weight of 4-butyl-3-(phenylmethyl)-1H-1,2,4-triazole-5-thione?
The molecular weight of 4-butyl-3-(phenylmethyl)-1H-1,2,4-triazole-5-thione is 247.11 g/mol.
Where can I buy 4-butyl-3-(phenylmethyl)-1H-1,2,4-triazole-5-thione?
You can request a quote for 4-butyl-3-(phenylmethyl)-1H-1,2,4-triazole-5-thione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-butyl-3-(phenylmethyl)-1H-1,2,4-triazole-5-thione?
Yes, KEHONG BIO provides custom synthesis services for 4-butyl-3-(phenylmethyl)-1H-1,2,4-triazole-5-thione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.