Amitrole
TL;DR: Amitrole (CAS 61-82-5) is a chemical compound with molecular formula C2H4N4 and molecular weight 84.043594 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1H-1,2,4-triazol-5-amine
Also Known As: Amitrole, 3-amino-1,2,4-triazole, Aminotriazole, 1H-1,2,4-Triazol-5-amine, 4H-1,2,4-triazol-3-amine
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C2H4N4 |
| Molecular Weight | 84.043594 g/mol |
| XLogP | -0.4 |
| Topological Polar Surface Area (TPSA) | 67.6 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 84.043594 Da |
| Heavy Atoms | 6 |
| Complexity | 44.0 |
| Melting Point | 318 °F (NTP, 1992) |
| Density | 1.138 at 68 °F (NTP, 1992) - Denser than water; will sink |
| Vapor Pressure | 4.41e-07 mmHg at 68 °F (NTP, 1992) |
| Solubility | greater than or equal to 100 mg/mL at 63.5 °F (NTP, 1992) |
| SMILES | C1=NNC(=N1)N |
| InChIKey | KLSJWNVTNUYHDU-UHFFFAOYSA-N |
Product Description
Applications: Amitrole is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as agrochemical development, including crop protection agent synthesis. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Amitrole (CAS 61-82-5) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
A heterocyclic building block supplied by CoreyChem, Amitrole (CAS 61-82-5) has the molecular formula C2H4N4 and a molecular weight of 84.04 g/mol. Reported properties include a density of 1.138 at 68 °F (NTP, 1992) - Denser than water; will sink g/cm³, a solubility: greater than or equal to 100 mg/mL at 63.5 °F (NTP, 1992). It is also known as Amitrole and 3-amino-1,2,4-triazole.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of Amitrole
Property Insights of Amitrole
The XLogP value of -0.4 indicates that Amitrole is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 67.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Amitrole. Following Lipinski's Rule of Five, Amitrole has 2 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Amitrole?
The CAS number of Amitrole is 61-82-5.
What is the molecular formula of Amitrole?
The molecular formula of Amitrole is C2H4N4.
What is the molecular weight of Amitrole?
The molecular weight of Amitrole is 84.043594 g/mol.
What are the applications of Amitrole?
Amitrole is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as agrochemical development, including crop protection agent synthesis. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Amitrole (CAS 61-82-5) with...
Where can I buy Amitrole?
You can request a quote for Amitrole directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Amitrole?
Yes, CoreyChem provides custom synthesis services for Amitrole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.