2-chloro-6-(1H-1,2,4-triazol-1-yl)benzenecarbonitrile
TL;DR: 2-chloro-6-(1H-1,2,4-triazol-1-yl)benzenecarbonitrile (CAS 866042-58-2) is a chemical compound with molecular formula C9H5ClN4 and molecular weight 204.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-chloro-6-(1,2,4-triazol-1-yl)benzonitrile
Also Known As: 2-chloro-6-(1H-1,2,4-triazol-1-yl)benzonitrile, 2-chloro-6-(1H-1,2,4-triazol-1-yl)benzenecarbonitrile, 2-chloro-6-(1,2,4-triazol-1-yl)benzonitrile, 2-chloro-6-(1h-1,2,4-triazol-1-yl) benzonitrile
| Molecular Formula | C9H5ClN4 |
|---|---|
| Molecular Weight | 204.02 g/mol |
| LogP | 1.79238 |
| Topological Polar Surface Area | 54.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 204.02028 |
| Heavy Atoms | 14 |
| Complexity | 484.0082 |
Chemical Identifiers
| CAS Number | 866042-58-2 |
|---|---|
| SMILES | C1=CC(=C(C(=C1)Cl)C#N)N2C=NC=N2 |
Product Overview
2-chloro-6-(1H-1,2,4-triazol-1-yl)benzenecarbonitrile (CAS 866042-58-2), with molecular formula C9H5ClN4 and molecular weight 204.02 g/mol. IUPAC: 2-chloro-6-(1,2,4-triazol-1-yl)benzonitrile.
Chemical Property Profile of 2-chloro-6-(1H-1,2,4-triazol-1-yl)benzenecarbonitrile
Property Insights of 2-chloro-6-(1H-1,2,4-triazol-1-yl)benzenecarbonitrile
The XLogP value of 1.79238 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-chloro-6-(1H-1,2,4-triazol-1-yl)benzenecarbonitrile. With a topological polar surface area (TPSA) of 54.5 Ų, 2-chloro-6-(1H-1,2,4-triazol-1-yl)benzenecarbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-chloro-6-(1H-1,2,4-triazol-1-yl)benzenecarbonitrile has 0 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-chloro-6-(1H-1,2,4-triazol-1-yl)benzenecarbonitrile?
The CAS number of 2-chloro-6-(1H-1,2,4-triazol-1-yl)benzenecarbonitrile is 866042-58-2.
What is the molecular formula of 2-chloro-6-(1H-1,2,4-triazol-1-yl)benzenecarbonitrile?
The molecular formula of 2-chloro-6-(1H-1,2,4-triazol-1-yl)benzenecarbonitrile is C9H5ClN4.
What is the molecular weight of 2-chloro-6-(1H-1,2,4-triazol-1-yl)benzenecarbonitrile?
The molecular weight of 2-chloro-6-(1H-1,2,4-triazol-1-yl)benzenecarbonitrile is 204.02 g/mol.
Where can I buy 2-chloro-6-(1H-1,2,4-triazol-1-yl)benzenecarbonitrile?
You can request a quote for 2-chloro-6-(1H-1,2,4-triazol-1-yl)benzenecarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-chloro-6-(1H-1,2,4-triazol-1-yl)benzenecarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-chloro-6-(1H-1,2,4-triazol-1-yl)benzenecarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.