3-(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
TL;DR: 3-(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (CAS 438231-63-1) is a chemical compound with molecular formula C18H27N3S2 and molecular weight 349.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
Also Known As: 3-(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione, 5-(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothien-3-yl)-4-isobutyl-4H-1,2,4-triazol-3-yl hydrosulfide, 5-(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-4H-1,2,4-triazole-3-thiol, 5-[6-(tert-butyl)(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)]-4-(2-methylpropyl) -1,2,4-triazole-3-thiol
| Molecular Formula | C18H27N3S2 |
|---|---|
| Molecular Weight | 349.16 g/mol |
| LogP | 5.47619 |
| Topological Polar Surface Area | 33.61 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 349.16464 |
| Heavy Atoms | 23 |
| Complexity | 743.14026 |
Chemical Identifiers
| CAS Number | 438231-63-1 |
|---|---|
| SMILES | CC(C)CN1C(=NNC1=S)C2=CSC3=C2CCC(C3)C(C)(C)C |
Product Overview
3-(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (CAS 438231-63-1), with molecular formula C18H27N3S2 and molecular weight 349.16 g/mol. IUPAC: 3-(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 3-(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
Property Insights of 3-(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
The XLogP value of 5.47619 indicates that 3-(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-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, 3-(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione 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 3-(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The CAS number of 3-(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is 438231-63-1.
What is the molecular formula of 3-(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The molecular formula of 3-(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is C18H27N3S2.
What is the molecular weight of 3-(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The molecular weight of 3-(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is 349.16 g/mol.
Where can I buy 3-(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
You can request a quote for 3-(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-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 3-(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
Yes, KEHONG BIO provides custom synthesis services for 3-(6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.