![4-[(4-Amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile structure](/static/products/578/578762-49-9.png)
4-[(4-Amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
TL;DR: 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CAS 578762-49-9) is a chemical compound with molecular formula C16H13N5S and molecular weight 307.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
Also Known As: J2.018.648H, 4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile, 4-{[(4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzonitrile, 4-(4-Amino-5-phenyl-4H-1,2,4-triazole-3-ylthiomethyl)benzonitrile, 4-(((4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio)methyl)benzonitrile
| Molecular Formula | C16H13N5S |
|---|---|
| Molecular Weight | 307.09 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 106.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 307.08917 |
| Heavy Atoms | 22 |
| Complexity | 395.0 |
Chemical Identifiers
| CAS Number | 578762-49-9 |
|---|---|
| SMILES | C1=CC=C(C=C1)C2=NN=C(N2N)SCC3=CC=C(C=C3)C#N |
| InChIKey | OTLZBSKAILCVAO-UHFFFAOYSA-N |
Product Overview
4-[(4-Amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CAS 578762-49-9), with molecular formula C16H13N5S and molecular weight 307.09 g/mol. IUPAC: 4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
Chemical Property Profile of 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
Property Insights of 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile. The TPSA of 106.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile. Following Lipinski's Rule of Five, 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]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-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The CAS number of 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is 578762-49-9.
What is the molecular formula of 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The molecular formula of 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is C16H13N5S.
What is the molecular weight of 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The molecular weight of 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is 307.09 g/mol.
Where can I buy 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
You can request a quote for 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]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-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.