(3S)-3-(1,2,4-triazol-1-yl)butan-2-one
TL;DR: (3S)-3-(1,2,4-triazol-1-yl)butan-2-one (CAS 106836-80-0) is a chemical compound with molecular formula C6H9N3O and molecular weight 139.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3S)-3-(1,2,4-triazol-1-yl)butan-2-one
Also Known As: 3-(1H-1,2,4-Triazol-1-yl)-2-butanone, (3S)-3-(1,2,4-triazol-1-yl)butan-2-one
| Molecular Formula | C6H9N3O |
|---|---|
| Molecular Weight | 139.07 g/mol |
| LogP | 0.4281 |
| Topological Polar Surface Area | 47.78 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 139.07455 |
| Heavy Atoms | 10 |
| Complexity | 216.90662 |
Chemical Identifiers
| CAS Number | 106836-80-0 |
|---|---|
| SMILES | C[C@@H](C(=O)C)N1C=NC=N1 |
Product Overview
(3S)-3-(1,2,4-triazol-1-yl)butan-2-one (CAS 106836-80-0), with molecular formula C6H9N3O and molecular weight 139.07 g/mol. IUPAC: (3S)-3-(1,2,4-triazol-1-yl)butan-2-one.
Chemical Property Profile of (3S)-3-(1,2,4-triazol-1-yl)butan-2-one
Property Insights of (3S)-3-(1,2,4-triazol-1-yl)butan-2-one
The XLogP value of 0.4281 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (3S)-3-(1,2,4-triazol-1-yl)butan-2-one. With a topological polar surface area (TPSA) of 47.78 Ų, (3S)-3-(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, (3S)-3-(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 (3S)-3-(1,2,4-triazol-1-yl)butan-2-one?
The CAS number of (3S)-3-(1,2,4-triazol-1-yl)butan-2-one is 106836-80-0.
What is the molecular formula of (3S)-3-(1,2,4-triazol-1-yl)butan-2-one?
The molecular formula of (3S)-3-(1,2,4-triazol-1-yl)butan-2-one is C6H9N3O.
What is the molecular weight of (3S)-3-(1,2,4-triazol-1-yl)butan-2-one?
The molecular weight of (3S)-3-(1,2,4-triazol-1-yl)butan-2-one is 139.07 g/mol.
Where can I buy (3S)-3-(1,2,4-triazol-1-yl)butan-2-one?
You can request a quote for (3S)-3-(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 (3S)-3-(1,2,4-triazol-1-yl)butan-2-one?
Yes, KEHONG BIO provides custom synthesis services for (3S)-3-(1,2,4-triazol-1-yl)butan-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.