4-(1H-1,2,3-benzotriazol-1-yl)benzonitrile
TL;DR: 4-(1H-1,2,3-benzotriazol-1-yl)benzonitrile (CAS 212780-92-2) is a chemical compound with molecular formula C13H8N4 and molecular weight 220.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(benzotriazol-1-yl)benzonitrile
Also Known As: 4-(benzotriazol-1-yl)benzonitrile, 1-(4-Cyanophenyl)-1H-benzotriazole, Benzonitrile, 4-(1H-benzotriazol-1-yl)-, p-(1H-Benzotriazole-1-yl)benzonitrile, 4-(1H-Benzotriazole-1-yl)benzonitrile
| Molecular Formula | C13H8N4 |
|---|---|
| Molecular Weight | 220.07 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 54.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 220.07489 |
| Heavy Atoms | 17 |
| Complexity | 313.0 |
Chemical Identifiers
| CAS Number | 212780-92-2 |
|---|---|
| SMILES | C1=CC=C2C(=C1)N=NN2C3=CC=C(C=C3)C#N |
| InChIKey | ZPMPCBBSLDFJLQ-UHFFFAOYSA-N |
Product Overview
4-(1H-1,2,3-benzotriazol-1-yl)benzonitrile (CAS 212780-92-2), with molecular formula C13H8N4 and molecular weight 220.07 g/mol. IUPAC: 4-(benzotriazol-1-yl)benzonitrile.
Chemical Property Profile of 4-(1H-1,2,3-benzotriazol-1-yl)benzonitrile
Property Insights of 4-(1H-1,2,3-benzotriazol-1-yl)benzonitrile
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(1H-1,2,3-benzotriazol-1-yl)benzonitrile. With a topological polar surface area (TPSA) of 54.5 Ų, 4-(1H-1,2,3-benzotriazol-1-yl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(1H-1,2,3-benzotriazol-1-yl)benzonitrile 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 4-(1H-1,2,3-benzotriazol-1-yl)benzonitrile?
The CAS number of 4-(1H-1,2,3-benzotriazol-1-yl)benzonitrile is 212780-92-2.
What is the molecular formula of 4-(1H-1,2,3-benzotriazol-1-yl)benzonitrile?
The molecular formula of 4-(1H-1,2,3-benzotriazol-1-yl)benzonitrile is C13H8N4.
What is the molecular weight of 4-(1H-1,2,3-benzotriazol-1-yl)benzonitrile?
The molecular weight of 4-(1H-1,2,3-benzotriazol-1-yl)benzonitrile is 220.07 g/mol.
Where can I buy 4-(1H-1,2,3-benzotriazol-1-yl)benzonitrile?
You can request a quote for 4-(1H-1,2,3-benzotriazol-1-yl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(1H-1,2,3-benzotriazol-1-yl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(1H-1,2,3-benzotriazol-1-yl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.