![4-({[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile structure](/static/products/736/736147-77-6.png)
4-({[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
TL;DR: 4-({[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile (CAS 736147-77-6) is a chemical compound with molecular formula C21H22N4S and molecular weight 362.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
Also Known As: 4-({[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile, 4-(((5-(4-(tert-butyl)phenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)benzonitrile, 4-({5-[4-(tert-butyl)phenyl]-4-methyl-1,2,4-triazol-3-ylthio}methyl)benzenecar bonitrile, 4-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
| Molecular Formula | C21H22N4S |
|---|---|
| Molecular Weight | 362.16 g/mol |
| LogP | 4.94358 |
| Topological Polar Surface Area | 54.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 362.15652 |
| Heavy Atoms | 26 |
| Complexity | 926.1278 |
Chemical Identifiers
| CAS Number | 736147-77-6 |
|---|---|
| SMILES | CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C)SCC3=CC=C(C=C3)C#N |
Product Overview
4-({[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile (CAS 736147-77-6), with molecular formula C21H22N4S and molecular weight 362.16 g/mol. IUPAC: 4-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
Chemical Property Profile of 4-({[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
Property Insights of 4-({[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
The XLogP value of 4.94358 indicates that 4-({[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 54.5 Ų, 4-({[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-({[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile has 0 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 4-({[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile?
The CAS number of 4-({[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile is 736147-77-6.
What is the molecular formula of 4-({[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile?
The molecular formula of 4-({[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile is C21H22N4S.
What is the molecular weight of 4-({[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile?
The molecular weight of 4-({[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile is 362.16 g/mol.
Where can I buy 4-({[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile?
You can request a quote for 4-({[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}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-({[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-({[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.