111198-08-4 | 1H-Benzotriazole-1-acetonitrile

Packsize	Purity	Availability	Price	Discounted Price
250mg	95%	in stock	$65.00	$45.00
1g	95%	in stock	$129.00	$90.00
5g	95%	in stock	$356.00	$249.00
10g	95%	in stock	$572.00	$400.00
25g	95%	in stock	$1,123.00	$786.00
100g	95%	in stock	$2,810.00	$1,967.00

Description

• Catalog Number: AE16368
• Chemical Name: 1H-Benzotriazole-1-acetonitrile
• CAS Number: 111198-08-4
• Molecular Formula: C8H6N4
• Molecular Weight: 158.16
• MDL Number: MFCD00082568
• SMILES: N#CCn1nnc2c1cccc2

Computed Properties

• Complexity: 206
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 12
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• XLogP3: 1.2

Upstream Synthesis Route

2-(1H-Benzo[d][1,2,3]triazol-1-yl)acetonitrile is a versatile compound widely used in chemical synthesis as a key building block for the preparation of various functional molecules. It serves as a valuable intermediate in the synthesis of pharmaceuticals, agrochemicals, and materials science. This compound is particularly important in the development of novel drugs and bioactive compounds due to its ability to participate in various synthetic transformations, enabling the introduction of diverse functional groups. Its unique structure and reactivity make it a valuable tool for organic chemists seeking to design and create complex molecules with specific properties and biological activities.

Literature

• Synthesis and properties of new substituted 1,2,4-triazoles: potential antitumor agents.

  Bioorganic & medicinal chemistry 20030417