4-allyl-5-(1-benzothien-3-yl)-4H-1,2,4-triazole-3-thiol
TL;DR: 4-allyl-5-(1-benzothien-3-yl)-4H-1,2,4-triazole-3-thiol (CAS 834-45-7) is a chemical compound with molecular formula C13H11N3S2 and molecular weight 273.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1-benzothiophen-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
Also Known As: 4-allyl-5-(1-benzothien-3-yl)-4H-1,2,4-triazole-3-thiol, 3-(1-benzothiophen-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione, 4-Allyl-5-(benzo[b]thiophen-3-yl)-4H-1,2,4-triazole-3-thiol, 5-(1-benzothiophen-3-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol, (2,4-Dioxo-1,3-diaza-spiro[4.5]dec-3-yl)-acetic acid
| Molecular Formula | C13H11N3S2 |
|---|---|
| Molecular Weight | 273.04 g/mol |
| LogP | 4.00839 |
| Topological Polar Surface Area | 33.61 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 273.03943 |
| Heavy Atoms | 18 |
| Complexity | 763.7334 |
Chemical Identifiers
| CAS Number | 834-45-7 |
|---|---|
| SMILES | C=CCN1C(=NNC1=S)C2=CSC3=CC=CC=C32 |
Product Overview
4-allyl-5-(1-benzothien-3-yl)-4H-1,2,4-triazole-3-thiol (CAS 834-45-7), with molecular formula C13H11N3S2 and molecular weight 273.04 g/mol. IUPAC: 3-(1-benzothiophen-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 4-allyl-5-(1-benzothien-3-yl)-4H-1,2,4-triazole-3-thiol
Property Insights of 4-allyl-5-(1-benzothien-3-yl)-4H-1,2,4-triazole-3-thiol
The XLogP value of 4.00839 indicates that 4-allyl-5-(1-benzothien-3-yl)-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 33.61 Ų, 4-allyl-5-(1-benzothien-3-yl)-4H-1,2,4-triazole-3-thiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-allyl-5-(1-benzothien-3-yl)-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-(1-benzothien-3-yl)-4H-1,2,4-triazole-3-thiol?
The CAS number of 4-allyl-5-(1-benzothien-3-yl)-4H-1,2,4-triazole-3-thiol is 834-45-7.
What is the molecular formula of 4-allyl-5-(1-benzothien-3-yl)-4H-1,2,4-triazole-3-thiol?
The molecular formula of 4-allyl-5-(1-benzothien-3-yl)-4H-1,2,4-triazole-3-thiol is C13H11N3S2.
What is the molecular weight of 4-allyl-5-(1-benzothien-3-yl)-4H-1,2,4-triazole-3-thiol?
The molecular weight of 4-allyl-5-(1-benzothien-3-yl)-4H-1,2,4-triazole-3-thiol is 273.04 g/mol.
Where can I buy 4-allyl-5-(1-benzothien-3-yl)-4H-1,2,4-triazole-3-thiol?
You can request a quote for 4-allyl-5-(1-benzothien-3-yl)-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-(1-benzothien-3-yl)-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 4-allyl-5-(1-benzothien-3-yl)-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.