2-(4-nitrophenyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetonitrile
TL;DR: 2-(4-nitrophenyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetonitrile (CAS 477865-29-5) is a chemical compound with molecular formula C10H7N5O2S and molecular weight 261.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetonitrile
Also Known As: 2-(4-nitrophenyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetonitrile, 1L-044, 2-(4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetonitrile, (4-Nitrophenyl)[(4H-1,2,4-triazol-3-yl)sulfanyl]acetonitrile, 4-Nitro-I+/--(1H-1,2,4-triazol-5-ylthio)benzeneacetonitrile
| Molecular Formula | C10H7N5O2S |
|---|---|
| Molecular Weight | 261.03 g/mol |
| LogP | 2.06988 |
| Topological Polar Surface Area | 108.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 261.03204 |
| Heavy Atoms | 18 |
| Complexity | 575.31555 |
Chemical Identifiers
| CAS Number | 477865-29-5 |
|---|---|
| SMILES | C1=CC(=CC=C1C(C#N)SC2=NC=NN2)[N+](=O)[O-] |
Product Overview
2-(4-nitrophenyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetonitrile (CAS 477865-29-5), with molecular formula C10H7N5O2S and molecular weight 261.03 g/mol. IUPAC: 2-(4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetonitrile.
Chemical Property Profile of 2-(4-nitrophenyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetonitrile
Property Insights of 2-(4-nitrophenyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetonitrile
The XLogP value of 2.06988 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(4-nitrophenyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetonitrile. The TPSA of 108.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(4-nitrophenyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetonitrile. Following Lipinski's Rule of Five, 2-(4-nitrophenyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetonitrile has 1 hydrogen bond donor(s) and 6 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-(4-nitrophenyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetonitrile?
The CAS number of 2-(4-nitrophenyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetonitrile is 477865-29-5.
What is the molecular formula of 2-(4-nitrophenyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetonitrile?
The molecular formula of 2-(4-nitrophenyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetonitrile is C10H7N5O2S.
What is the molecular weight of 2-(4-nitrophenyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetonitrile?
The molecular weight of 2-(4-nitrophenyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetonitrile is 261.03 g/mol.
Where can I buy 2-(4-nitrophenyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetonitrile?
You can request a quote for 2-(4-nitrophenyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(4-nitrophenyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(4-nitrophenyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.