![4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzonitrile structure](/static/products/1270/127098-85-5.webp)
4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzonitrile
TL;DR: 4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzonitrile (CAS 127098-85-5) is a chemical compound with molecular formula C10H8N4S and molecular weight 216.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile
Also Known As: 4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzonitrile, 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile, 4-(4H-1,2,4-triazol-3-ylsulfanylmethyl)benzonitrile, 4-(4H-[1,2,4]Triazol-3-ylsulfanylmethyl)-benzonitrile, 4-(4H-1,2,4-triazol-3-ylthiomethyl)benzenecarbonitrile
| Molecular Formula | C10H8N4S |
|---|---|
| Molecular Weight | 216.05 g/mol |
| LogP | 1.96868 |
| Topological Polar Surface Area | 65.36 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 216.04697 |
| Heavy Atoms | 15 |
| Complexity | 455.16766 |
Chemical Identifiers
| CAS Number | 127098-85-5 |
|---|---|
| SMILES | C1=CC(=CC=C1CSC2=NC=NN2)C#N |
Product Overview
4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzonitrile (CAS 127098-85-5), with molecular formula C10H8N4S and molecular weight 216.05 g/mol. IUPAC: 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile.
Chemical Property Profile of 4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzonitrile
Property Insights of 4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzonitrile
The XLogP value of 1.96868 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzonitrile. The TPSA of 65.36 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzonitrile. Following Lipinski's Rule of Five, 4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzonitrile 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 4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzonitrile?
The CAS number of 4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzonitrile is 127098-85-5.
What is the molecular formula of 4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzonitrile?
The molecular formula of 4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzonitrile is C10H8N4S.
What is the molecular weight of 4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzonitrile?
The molecular weight of 4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzonitrile is 216.05 g/mol.
Where can I buy 4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzonitrile?
You can request a quote for 4-[(4H-1,2,4-triazol-3-ylsulfanyl)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-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.