3-(1H-1,2,4-Triazol-1-yl)-2-butanone
TL;DR: 3-(1H-1,2,4-Triazol-1-yl)-2-butanone (CAS 111451-34-4) is a chemical compound with molecular formula C6H9N3O and molecular weight 139.07455 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-(1,2,4-triazol-1-yl)butan-2-one
Also Known As: 3-(1H-1,2,4-Triazol-1-yl)-2-butanone, triazolylbutanone, 3-(1,2,4-triazol-1-yl)butan-2-one, (+)-Tramadol,hydrochloride, 1-(3-Oxobut-2-yl)-1H-1,2,4-triazole
Technical Specifications
| Molecular Formula | C6H9N3O |
| Molecular Weight | 139.07455 g/mol |
| XLogP | 0.3 |
| Topological Polar Surface Area (TPSA) | 47.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 139.07455 Da |
| Heavy Atoms | 10 |
| Complexity | 137.0 |
| SMILES | CC(C(=O)C)N1C=NC=N1 |
| InChIKey | LFAGOYHWDZARPP-UHFFFAOYSA-N |
Chemical Property Profile of 3-(1H-1,2,4-Triazol-1-yl)-2-butanone
Property Insights of 3-(1H-1,2,4-Triazol-1-yl)-2-butanone
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(1H-1,2,4-Triazol-1-yl)-2-butanone. With a topological polar surface area (TPSA) of 47.8 Ų, 3-(1H-1,2,4-Triazol-1-yl)-2-butanone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(1H-1,2,4-Triazol-1-yl)-2-butanone 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
What is the CAS number of 3-(1H-1,2,4-Triazol-1-yl)-2-butanone?
The CAS number of 3-(1H-1,2,4-Triazol-1-yl)-2-butanone is 111451-34-4.
What is the molecular formula of 3-(1H-1,2,4-Triazol-1-yl)-2-butanone?
The molecular formula of 3-(1H-1,2,4-Triazol-1-yl)-2-butanone is C6H9N3O.
What is the molecular weight of 3-(1H-1,2,4-Triazol-1-yl)-2-butanone?
The molecular weight of 3-(1H-1,2,4-Triazol-1-yl)-2-butanone is 139.07455 g/mol.
Where can I buy 3-(1H-1,2,4-Triazol-1-yl)-2-butanone?
You can request a quote for 3-(1H-1,2,4-Triazol-1-yl)-2-butanone directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-(1H-1,2,4-Triazol-1-yl)-2-butanone?
Yes, CoreyChem provides custom synthesis services for 3-(1H-1,2,4-Triazol-1-yl)-2-butanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.