![4-[(1H-1,2,3-Benzotriazol-1-ylmethyl)amino]benzonitrile structure](/static/products/1587/158719-42-7.webp)
4-[(1H-1,2,3-Benzotriazol-1-ylmethyl)amino]benzonitrile
TL;DR: 4-[(1H-1,2,3-Benzotriazol-1-ylmethyl)amino]benzonitrile (CAS 158719-42-7) is a chemical compound with molecular formula C14H11N5 and molecular weight 249.10144 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-(benzotriazol-1-ylmethylamino)benzonitrile
Also Known As: starbld0012235, 4-(benzotriazol-1-ylmethylamino)benzonitrile, 4-[(1H-1,2,3-Benzotriazol-1-ylmethyl)amino]benzonitrile, 4-(((1H-Benzo[d][1,2,3]triazol-1-yl)methyl)amino)benzonitrile, 4-{[(1H-1,2,3-benzotriazol-1-yl)methyl]amino}benzonitrile
Technical Specifications
| Molecular Formula | C14H11N5 |
| Molecular Weight | 249.10144 g/mol |
| XLogP | 2.7 |
| Topological Polar Surface Area (TPSA) | 66.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 249.10144 Da |
| Heavy Atoms | 19 |
| Complexity | 341.0 |
| SMILES | C1=CC=C2C(=C1)N=NN2CNC3=CC=C(C=C3)C#N |
| InChIKey | VKRLPAIOEFEHJN-UHFFFAOYSA-N |
Chemical Property Profile of 4-[(1H-1,2,3-Benzotriazol-1-ylmethyl)amino]benzonitrile
Property Insights of 4-[(1H-1,2,3-Benzotriazol-1-ylmethyl)amino]benzonitrile
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-[(1H-1,2,3-Benzotriazol-1-ylmethyl)amino]benzonitrile. The TPSA of 66.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-[(1H-1,2,3-Benzotriazol-1-ylmethyl)amino]benzonitrile. Following Lipinski's Rule of Five, 4-[(1H-1,2,3-Benzotriazol-1-ylmethyl)amino]benzonitrile has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 4-[(1H-1,2,3-Benzotriazol-1-ylmethyl)amino]benzonitrile?
The CAS number of 4-[(1H-1,2,3-Benzotriazol-1-ylmethyl)amino]benzonitrile is 158719-42-7.
What is the molecular formula of 4-[(1H-1,2,3-Benzotriazol-1-ylmethyl)amino]benzonitrile?
The molecular formula of 4-[(1H-1,2,3-Benzotriazol-1-ylmethyl)amino]benzonitrile is C14H11N5.
What is the molecular weight of 4-[(1H-1,2,3-Benzotriazol-1-ylmethyl)amino]benzonitrile?
The molecular weight of 4-[(1H-1,2,3-Benzotriazol-1-ylmethyl)amino]benzonitrile is 249.10144 g/mol.
Where can I buy 4-[(1H-1,2,3-Benzotriazol-1-ylmethyl)amino]benzonitrile?
You can request a quote for 4-[(1H-1,2,3-Benzotriazol-1-ylmethyl)amino]benzonitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-[(1H-1,2,3-Benzotriazol-1-ylmethyl)amino]benzonitrile?
Yes, CoreyChem provides custom synthesis services for 4-[(1H-1,2,3-Benzotriazol-1-ylmethyl)amino]benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.