3-chloro-4,5-dimethyl-4H-1,2,4-triazole
TL;DR: 3-chloro-4,5-dimethyl-4H-1,2,4-triazole (CAS 56616-85-4) is a chemical compound with molecular formula C4H6ClN3 and molecular weight 131.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-chloro-4,5-dimethyl-1,2,4-triazole
Also Known As: 4H-1,2,4-Triazole,3-chloro-4,5-dimethyl-, 3-CHLORO-4,5-DIMETHYL-4H-1,2,4-TRIAZOLE, 3-chloro-4,5-dimethyl-1,2,4-triazole, 4H-1,2,4-Triazole, 3-chloro-4,5-dimethyl-, 5-Chloro-3,4-dimethyl-1,2,4-triazole
| Molecular Formula | C4H6ClN3 |
|---|---|
| Molecular Weight | 131.03 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 30.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 131.02502 |
| Heavy Atoms | 8 |
| Complexity | 87.0 |
Chemical Identifiers
| CAS Number | 56616-85-4 |
|---|---|
| SMILES | CC1=NN=C(N1C)Cl |
| InChIKey | XLLUXOSXUKREQQ-UHFFFAOYSA-N |
Product Overview
3-chloro-4,5-dimethyl-4H-1,2,4-triazole (CAS 56616-85-4), with molecular formula C4H6ClN3 and molecular weight 131.03 g/mol. IUPAC: 3-chloro-4,5-dimethyl-1,2,4-triazole.
Chemical Property Profile of 3-chloro-4,5-dimethyl-4H-1,2,4-triazole
Property Insights of 3-chloro-4,5-dimethyl-4H-1,2,4-triazole
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-chloro-4,5-dimethyl-4H-1,2,4-triazole. With a topological polar surface area (TPSA) of 30.7 Ų, 3-chloro-4,5-dimethyl-4H-1,2,4-triazole exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-chloro-4,5-dimethyl-4H-1,2,4-triazole has 0 hydrogen bond donor(s) and 2 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 3-chloro-4,5-dimethyl-4H-1,2,4-triazole?
The CAS number of 3-chloro-4,5-dimethyl-4H-1,2,4-triazole is 56616-85-4.
What is the molecular formula of 3-chloro-4,5-dimethyl-4H-1,2,4-triazole?
The molecular formula of 3-chloro-4,5-dimethyl-4H-1,2,4-triazole is C4H6ClN3.
What is the molecular weight of 3-chloro-4,5-dimethyl-4H-1,2,4-triazole?
The molecular weight of 3-chloro-4,5-dimethyl-4H-1,2,4-triazole is 131.03 g/mol.
Where can I buy 3-chloro-4,5-dimethyl-4H-1,2,4-triazole?
You can request a quote for 3-chloro-4,5-dimethyl-4H-1,2,4-triazole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-chloro-4,5-dimethyl-4H-1,2,4-triazole?
Yes, KEHONG BIO provides custom synthesis services for 3-chloro-4,5-dimethyl-4H-1,2,4-triazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.