3-Buten-2-one, 3-(1H-1,2,4-triazol-1-yl)-
TL;DR: 3-Buten-2-one, 3-(1H-1,2,4-triazol-1-yl)- (CAS 104940-87-6) is a chemical compound with molecular formula C6H7N3O and molecular weight 137.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1,2,4-triazol-1-yl)but-3-en-2-one
Also Known As: 3-(1,2,4-triazol-1-yl)but-3-en-2-one, 3-Buten-2-one, 3-(1H-1,2,4-triazol-1-yl)-, 3-Buten-2-one, 3-(1H-1,2,4-triazol-1-yl)- (9CI), 3-(1H-1,2,4-Triazol-1-yl)but-3-en-2-one, (3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl chloride
| Molecular Formula | C6H7N3O |
|---|---|
| Molecular Weight | 137.06 g/mol |
| LogP | 0.3378 |
| Topological Polar Surface Area | 47.78 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 137.05891 |
| Heavy Atoms | 10 |
| Complexity | 249.96646 |
Chemical Identifiers
| CAS Number | 104940-87-6 |
|---|---|
| SMILES | CC(=O)C(=C)N1C=NC=N1 |
Product Overview
3-Buten-2-one, 3-(1H-1,2,4-triazol-1-yl)- (CAS 104940-87-6), with molecular formula C6H7N3O and molecular weight 137.06 g/mol. IUPAC: 3-(1,2,4-triazol-1-yl)but-3-en-2-one.
Chemical Property Profile of 3-Buten-2-one, 3-(1H-1,2,4-triazol-1-yl)-
Property Insights of 3-Buten-2-one, 3-(1H-1,2,4-triazol-1-yl)-
The XLogP value of 0.3378 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Buten-2-one, 3-(1H-1,2,4-triazol-1-yl)-. With a topological polar surface area (TPSA) of 47.78 Ų, 3-Buten-2-one, 3-(1H-1,2,4-triazol-1-yl)- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Buten-2-one, 3-(1H-1,2,4-triazol-1-yl)- 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-Buten-2-one, 3-(1H-1,2,4-triazol-1-yl)-?
The CAS number of 3-Buten-2-one, 3-(1H-1,2,4-triazol-1-yl)- is 104940-87-6.
What is the molecular formula of 3-Buten-2-one, 3-(1H-1,2,4-triazol-1-yl)-?
The molecular formula of 3-Buten-2-one, 3-(1H-1,2,4-triazol-1-yl)- is C6H7N3O.
What is the molecular weight of 3-Buten-2-one, 3-(1H-1,2,4-triazol-1-yl)-?
The molecular weight of 3-Buten-2-one, 3-(1H-1,2,4-triazol-1-yl)- is 137.06 g/mol.
Where can I buy 3-Buten-2-one, 3-(1H-1,2,4-triazol-1-yl)-?
You can request a quote for 3-Buten-2-one, 3-(1H-1,2,4-triazol-1-yl)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Buten-2-one, 3-(1H-1,2,4-triazol-1-yl)-?
Yes, KEHONG BIO provides custom synthesis services for 3-Buten-2-one, 3-(1H-1,2,4-triazol-1-yl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.