3-Methyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
TL;DR: 3-Methyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one (CAS 64922-02-7) is a chemical compound with molecular formula C7H11N3O and molecular weight 153.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one
Also Known As: 3-Methyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one, 3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one, 3-Methyl-1-((1H)-1,2,4-triazol-1-yl)-2-butanone, BAS 00915185, 3-Methyl-1-[1,2,4]triazol-1-yl-butan-2-one
| Molecular Formula | C7H11N3O |
|---|---|
| Molecular Weight | 153.09 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 47.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 153.09021 |
| Heavy Atoms | 11 |
| Complexity | 147.0 |
Chemical Identifiers
| CAS Number | 64922-02-7 |
|---|---|
| SMILES | CC(C)C(=O)CN1C=NC=N1 |
| InChIKey | UBLJVBPQTOVWMH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Methyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one (CAS 64922-02-7), with molecular formula C7H11N3O and molecular weight 153.09 g/mol. IUPAC: 3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one.
Chemical Property Profile of 3-Methyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Property Insights of 3-Methyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one. With a topological polar surface area (TPSA) of 47.8 Ų, 3-Methyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one 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
Frequently Asked Questions
What is the CAS number of 3-Methyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one?
The CAS number of 3-Methyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one is 64922-02-7.
What is the molecular formula of 3-Methyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one?
The molecular formula of 3-Methyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one is C7H11N3O.
What is the molecular weight of 3-Methyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one?
The molecular weight of 3-Methyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one is 153.09 g/mol.
Where can I buy 3-Methyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one?
You can request a quote for 3-Methyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one?
Yes, KEHONG BIO provides custom synthesis services for 3-Methyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.