![2-[[4-Methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile structure](/static/products/6932/693232-47-2.webp)
2-[[4-Methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
TL;DR: 2-[[4-Methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CAS 693232-47-2) is a chemical compound with molecular formula C17H13N5O2S and molecular weight 351.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
Also Known As: 2-({[4-methyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile, 2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
| Molecular Formula | C17H13N5O2S |
|---|---|
| Molecular Weight | 351.08 g/mol |
| LogP | 3.55428 |
| Topological Polar Surface Area | 97.64 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 351.079 |
| Heavy Atoms | 25 |
| Complexity | 959.91473 |
Chemical Identifiers
| CAS Number | 693232-47-2 |
|---|---|
| SMILES | CN1C(=NN=C1SCC2=CC=CC=C2C#N)C3=CC=C(C=C3)[N+](=O)[O-] |
Product Overview
2-[[4-Methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CAS 693232-47-2), with molecular formula C17H13N5O2S and molecular weight 351.08 g/mol. IUPAC: 2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
Chemical Property Profile of 2-[[4-Methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
Property Insights of 2-[[4-Methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
The XLogP value of 3.55428 indicates that 2-[[4-Methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 97.64 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-[[4-Methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile. Following Lipinski's Rule of Five, 2-[[4-Methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has 0 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-Methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The CAS number of 2-[[4-Methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is 693232-47-2.
What is the molecular formula of 2-[[4-Methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The molecular formula of 2-[[4-Methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is C17H13N5O2S.
What is the molecular weight of 2-[[4-Methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The molecular weight of 2-[[4-Methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is 351.08 g/mol.
Where can I buy 2-[[4-Methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
You can request a quote for 2-[[4-Methyl-5-(4-nitrophenyl)-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 2-[[4-Methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-[[4-Methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.