5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
TL;DR: 5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol (CAS 790232-35-8) is a chemical compound with molecular formula C17H23N3S2 and molecular weight 333.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
Also Known As: 5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol, 4-allyl-5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)-4H-1,2,4-triazole-3-thiol, 3-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione, 4-Allyl-5-(5-(tert-butyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-4h-1,2,4-triazole-3-thiol, 4-allyl-3-(5-tert-butyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)-1H-1,2,4-triazole-5-thione
| Molecular Formula | C17H23N3S2 |
|---|---|
| Molecular Weight | 333.13 g/mol |
| LogP | 5.00619 |
| Topological Polar Surface Area | 33.61 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 333.13333 |
| Heavy Atoms | 22 |
| Complexity | 742.7776 |
Chemical Identifiers
| CAS Number | 790232-35-8 |
|---|---|
| SMILES | CC(C)(C)C1CCC2=C(C1)C=C(S2)C3=NNC(=S)N3CC=C |
Product Overview
5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol (CAS 790232-35-8), with molecular formula C17H23N3S2 and molecular weight 333.13 g/mol. IUPAC: 3-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
Property Insights of 5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
The XLogP value of 5.00619 indicates that 5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(prop-2-en-1-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, 5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol?
The CAS number of 5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol is 790232-35-8.
What is the molecular formula of 5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol?
The molecular formula of 5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol is C17H23N3S2.
What is the molecular weight of 5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol?
The molecular weight of 5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol is 333.13 g/mol.
Where can I buy 5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol?
You can request a quote for 5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(prop-2-en-1-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 5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.