4-(((4-amino-5-(o-tolyl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzonitrile
TL;DR: 4-(((4-amino-5-(o-tolyl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzonitrile (CAS 577787-57-6) is a chemical compound with molecular formula C17H15N5S and molecular weight 321.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
Also Known As: 4-(((4-amino-5-(o-tolyl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzonitrile, 4-({[4-amino-5-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile, 4-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile, 4-{[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-ylthio]methyl}benzenecarbonitri le
| Molecular Formula | C17H15N5S |
|---|---|
| Molecular Weight | 321.10 g/mol |
| LogP | 3.1313 |
| Topological Polar Surface Area | 80.52 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 321.10483 |
| Heavy Atoms | 23 |
| Complexity | 861.4354 |
Chemical Identifiers
| CAS Number | 577787-57-6 |
|---|---|
| SMILES | CC1=CC=CC=C1C2=NN=C(N2N)SCC3=CC=C(C=C3)C#N |
Product Overview
4-(((4-amino-5-(o-tolyl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzonitrile (CAS 577787-57-6), with molecular formula C17H15N5S and molecular weight 321.10 g/mol. IUPAC: 4-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
Chemical Property Profile of 4-(((4-amino-5-(o-tolyl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzonitrile
Property Insights of 4-(((4-amino-5-(o-tolyl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzonitrile
The XLogP value of 3.1313 indicates that 4-(((4-amino-5-(o-tolyl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 80.52 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(((4-amino-5-(o-tolyl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzonitrile. Following Lipinski's Rule of Five, 4-(((4-amino-5-(o-tolyl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzonitrile has 1 hydrogen bond donor(s) and 5 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-(((4-amino-5-(o-tolyl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzonitrile?
The CAS number of 4-(((4-amino-5-(o-tolyl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzonitrile is 577787-57-6.
What is the molecular formula of 4-(((4-amino-5-(o-tolyl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzonitrile?
The molecular formula of 4-(((4-amino-5-(o-tolyl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzonitrile is C17H15N5S.
What is the molecular weight of 4-(((4-amino-5-(o-tolyl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzonitrile?
The molecular weight of 4-(((4-amino-5-(o-tolyl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzonitrile is 321.10 g/mol.
Where can I buy 4-(((4-amino-5-(o-tolyl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzonitrile?
You can request a quote for 4-(((4-amino-5-(o-tolyl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(((4-amino-5-(o-tolyl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(((4-amino-5-(o-tolyl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.