![4-({[4-(4-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile structure](/static/products/613/613226-00-9.png)
4-({[4-(4-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
TL;DR: 4-({[4-(4-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile (CAS 613226-00-9) is a chemical compound with molecular formula C21H14ClN5S and molecular weight 403.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
Also Known As: 4-({[4-(4-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile, 4-(((4-(4-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzonitrile, 4-(((4-(4-CL-PH)-5-(4-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL)SULFANYL)ME)BENZONITRILE, 4-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile, 4-{[4-(4-chlorophenyl)-5-(4-pyridyl)-1,2,4-triazol-3-ylthio]methyl}benzenecarb onitrile
| Molecular Formula | C21H14ClN5S |
|---|---|
| Molecular Weight | 403.07 g/mol |
| LogP | 5.14668 |
| Topological Polar Surface Area | 67.39 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 403.06586 |
| Heavy Atoms | 28 |
| Complexity | 1116.4321 |
Chemical Identifiers
| CAS Number | 613226-00-9 |
|---|---|
| SMILES | C1=CC(=CC=C1CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=NC=C4)C#N |
Product Overview
4-({[4-(4-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile (CAS 613226-00-9), with molecular formula C21H14ClN5S and molecular weight 403.07 g/mol. IUPAC: 4-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
Chemical Property Profile of 4-({[4-(4-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
Property Insights of 4-({[4-(4-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
The XLogP value of 5.14668 indicates that 4-({[4-(4-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 67.39 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-({[4-(4-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile. Following Lipinski's Rule of Five, 4-({[4-(4-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-({[4-(4-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile?
The CAS number of 4-({[4-(4-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile is 613226-00-9.
What is the molecular formula of 4-({[4-(4-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile?
The molecular formula of 4-({[4-(4-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile is C21H14ClN5S.
What is the molecular weight of 4-({[4-(4-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile?
The molecular weight of 4-({[4-(4-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile is 403.07 g/mol.
Where can I buy 4-({[4-(4-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile?
You can request a quote for 4-({[4-(4-chlorophenyl)-5-(pyridin-4-yl)-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-({[4-(4-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-({[4-(4-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.