3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
TL;DR: 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone (CAS 58905-32-1) is a chemical compound with molecular formula C8H13N3O and molecular weight 167.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
Also Known As: 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one, Tebuconazole metabolite, 3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one, 1,2,4-Triazol-1-ylpinacolin, 1,2,4-triazol-1-yl-pinacolin
| Molecular Formula | C8H13N3O |
|---|---|
| Molecular Weight | 167.11 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 47.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 167.10587 |
| Heavy Atoms | 12 |
| Complexity | 174.0 |
Chemical Identifiers
| CAS Number | 58905-32-1 |
|---|---|
| SMILES | CC(C)(C)C(=O)CN1C=NC=N1 |
| InChIKey | FMWWRALTYIWZEB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone (CAS 58905-32-1), with molecular formula C8H13N3O and molecular weight 167.11 g/mol. IUPAC: 3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one.
Chemical Property Profile of 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
Property Insights of 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone. With a topological polar surface area (TPSA) of 47.8 Ų, 3,3-Dimethyl-1-(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, 3,3-Dimethyl-1-(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
Frequently Asked Questions
What is the CAS number of 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone?
The CAS number of 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone is 58905-32-1.
What is the molecular formula of 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone?
The molecular formula of 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone is C8H13N3O.
What is the molecular weight of 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone?
The molecular weight of 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone is 167.11 g/mol.
Where can I buy 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone?
You can request a quote for 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone?
Yes, KEHONG BIO provides custom synthesis services for 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.