5-(1,2-benzisoxazol-3-ylmethyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
TL;DR: 5-(1,2-benzisoxazol-3-ylmethyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol (CAS 861206-87-3) is a chemical compound with molecular formula C17H14N4OS and molecular weight 322.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1,2-benzoxazol-3-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
Also Known As: 5-(1,2-benzisoxazol-3-ylmethyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol, 5-[(1,2-benzoxazol-3-yl)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol, 3-(1,2-benzoxazol-3-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione, 3-(1,2-benzoxazol-3-ylmethyl)-4-(p-tolyl)-1H-1,2,4-triazole-5-thione
| Molecular Formula | C17H14N4OS |
|---|---|
| Molecular Weight | 322.09 g/mol |
| LogP | 3.97031 |
| Topological Polar Surface Area | 59.64 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 322.08884 |
| Heavy Atoms | 23 |
| Complexity | 1026.6221 |
Chemical Identifiers
| CAS Number | 861206-87-3 |
|---|---|
| SMILES | CC1=CC=C(C=C1)N2C(=NNC2=S)CC3=NOC4=CC=CC=C43 |
Product Overview
5-(1,2-benzisoxazol-3-ylmethyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol (CAS 861206-87-3), with molecular formula C17H14N4OS and molecular weight 322.09 g/mol. IUPAC: 3-(1,2-benzoxazol-3-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 5-(1,2-benzisoxazol-3-ylmethyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
Property Insights of 5-(1,2-benzisoxazol-3-ylmethyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
The XLogP value of 3.97031 indicates that 5-(1,2-benzisoxazol-3-ylmethyl)-4-(4-methylphenyl)-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 59.64 Ų, 5-(1,2-benzisoxazol-3-ylmethyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-(1,2-benzisoxazol-3-ylmethyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol has 1 hydrogen bond donor(s) and 4 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 5-(1,2-benzisoxazol-3-ylmethyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol?
The CAS number of 5-(1,2-benzisoxazol-3-ylmethyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol is 861206-87-3.
What is the molecular formula of 5-(1,2-benzisoxazol-3-ylmethyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol?
The molecular formula of 5-(1,2-benzisoxazol-3-ylmethyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol is C17H14N4OS.
What is the molecular weight of 5-(1,2-benzisoxazol-3-ylmethyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol?
The molecular weight of 5-(1,2-benzisoxazol-3-ylmethyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol is 322.09 g/mol.
Where can I buy 5-(1,2-benzisoxazol-3-ylmethyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol?
You can request a quote for 5-(1,2-benzisoxazol-3-ylmethyl)-4-(4-methylphenyl)-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-(1,2-benzisoxazol-3-ylmethyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 5-(1,2-benzisoxazol-3-ylmethyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.