4-allyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
TL;DR: 4-allyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol (CAS 7039-50-1) is a chemical compound with molecular formula C12H13N3OS and molecular weight 247.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(phenoxymethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
Also Known As: 4-allyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol, TimTec1_000866, 4-Allyl-5-phenoxymethyl-4H-[1,2,4]triazole-3-thiol, 7251AD, 3-(phenoxymethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
| Molecular Formula | C12H13N3OS |
|---|---|
| Molecular Weight | 247.08 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 69.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 247.07793 |
| Heavy Atoms | 17 |
| Complexity | 324.0 |
Chemical Identifiers
| CAS Number | 7039-50-1 |
|---|---|
| SMILES | C=CCN1C(=NNC1=S)COC2=CC=CC=C2 |
| InChIKey | NIAYRNAJFNFAIP-UHFFFAOYSA-N |
Product Overview
4-allyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol (CAS 7039-50-1), with molecular formula C12H13N3OS and molecular weight 247.08 g/mol. IUPAC: 3-(phenoxymethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 4-allyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
Property Insights of 4-allyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-allyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol. The TPSA of 69.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-allyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol. Following Lipinski's Rule of Five, 4-allyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol has 1 hydrogen bond donor(s) and 3 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-allyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol?
The CAS number of 4-allyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol is 7039-50-1.
What is the molecular formula of 4-allyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol?
The molecular formula of 4-allyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol is C12H13N3OS.
What is the molecular weight of 4-allyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol?
The molecular weight of 4-allyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol is 247.08 g/mol.
Where can I buy 4-allyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol?
You can request a quote for 4-allyl-5-(phenoxymethyl)-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-allyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 4-allyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.