5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile
TL;DR: 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile (CAS 863870-58-0) is a chemical compound with molecular formula C10H6N4O2 and molecular weight 214.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile
Also Known As: 4-(2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazole-5-carbonitrile, 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile, J2.223.152I, 4-(1,3-benzodioxol-5-yl)-1H-1,2,3-triazole-5-carbonitrile, 4-BENZO[D]1,3-DIOXOLAN-5-YL-1H-1,2,3-TRIAZOLE-5-CARBONITRILE
| Molecular Formula | C10H6N4O2 |
|---|---|
| Molecular Weight | 214.05 g/mol |
| LogP | 1.07208 |
| Topological Polar Surface Area | 83.82 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 214.04907 |
| Heavy Atoms | 16 |
| Complexity | 584.74524 |
Chemical Identifiers
| CAS Number | 863870-58-0 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)C3=NNN=C3C#N |
Product Overview
5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile (CAS 863870-58-0), with molecular formula C10H6N4O2 and molecular weight 214.05 g/mol. IUPAC: 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile.
Chemical Property Profile of 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile
Property Insights of 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile
The XLogP value of 1.07208 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile. The TPSA of 83.82 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile. Following Lipinski's Rule of Five, 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile 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 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile?
The CAS number of 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile is 863870-58-0.
What is the molecular formula of 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile?
The molecular formula of 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile is C10H6N4O2.
What is the molecular weight of 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile?
The molecular weight of 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile is 214.05 g/mol.
Where can I buy 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile?
You can request a quote for 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.