2-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)acetonitrile
TL;DR: 2-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)acetonitrile (CAS 59682-60-9) is a chemical compound with molecular formula C5H6N4S and molecular weight 154.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetonitrile
Also Known As: 2-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)acetonitrile, Maybridge4_000655, BAS 04061386, IDI1_031237, 4-chloro-2-methylfuro[3,2-d]pyrimidine
| Molecular Formula | C5H6N4S |
|---|---|
| Molecular Weight | 154.03 g/mol |
| LogP | -0.1 |
| Topological Polar Surface Area | 83.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 154.03131 |
| Heavy Atoms | 10 |
| Complexity | 235.0 |
Chemical Identifiers
| CAS Number | 59682-60-9 |
|---|---|
| SMILES | CN1C(=NNC1=S)CC#N |
| InChIKey | HZCRMZYIXZYCGX-UHFFFAOYSA-N |
Product Overview
2-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)acetonitrile (CAS 59682-60-9), with molecular formula C5H6N4S and molecular weight 154.03 g/mol. IUPAC: 2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetonitrile.
Chemical Property Profile of 2-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)acetonitrile
Property Insights of 2-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)acetonitrile
The XLogP value of -0.1 indicates that 2-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)acetonitrile is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 83.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)acetonitrile. Following Lipinski's Rule of Five, 2-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)acetonitrile has 1 hydrogen bond donor(s) and 3 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 2-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)acetonitrile?
The CAS number of 2-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)acetonitrile is 59682-60-9.
What is the molecular formula of 2-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)acetonitrile?
The molecular formula of 2-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)acetonitrile is C5H6N4S.
What is the molecular weight of 2-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)acetonitrile?
The molecular weight of 2-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)acetonitrile is 154.03 g/mol.
Where can I buy 2-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)acetonitrile?
You can request a quote for 2-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)acetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)acetonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)acetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.