12B-047
TL;DR: 12B-047 (CAS 303995-36-0) is a chemical compound with molecular formula C16H18F3N3O2S and molecular weight 373.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(2,2-dimethoxyethyl)-5-prop-2-enylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
Also Known As: 12B-047, 3-(allylsulfanyl)-5-(2,2-dimethoxyethyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole, 3-(2,2-dimethoxyethyl)-5-prop-2-enylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole, 3-(2,2-dimethoxyethyl)-5-(prop-2-en-1-ylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole
| Molecular Formula | C16H18F3N3O2S |
|---|---|
| Molecular Weight | 373.11 g/mol |
| LogP | 3.7256 |
| Topological Polar Surface Area | 49.17 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Exact Mass | 373.10718 |
| Heavy Atoms | 25 |
| Complexity | 714.89075 |
Chemical Identifiers
| CAS Number | 303995-36-0 |
|---|---|
| SMILES | COC(CC1=NN=C(N1C2=CC=CC(=C2)C(F)(F)F)SCC=C)OC |
Product Overview
12B-047 (CAS 303995-36-0), with molecular formula C16H18F3N3O2S and molecular weight 373.11 g/mol. IUPAC: 3-(2,2-dimethoxyethyl)-5-prop-2-enylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.
Chemical Property Profile of 12B-047
Property Insights of 12B-047
The XLogP value of 3.7256 indicates that 12B-047 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 49.17 Ų, 12B-047 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 12B-047 has 0 hydrogen bond donor(s) and 5 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 12B-047?
The CAS number of 12B-047 is 303995-36-0.
What is the molecular formula of 12B-047?
The molecular formula of 12B-047 is C16H18F3N3O2S.
What is the molecular weight of 12B-047?
The molecular weight of 12B-047 is 373.11 g/mol.
Where can I buy 12B-047?
You can request a quote for 12B-047 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 12B-047?
Yes, KEHONG BIO provides custom synthesis services for 12B-047 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.