12B-064
TL;DR: 12B-064 (CAS 303995-44-0) is a chemical compound with molecular formula C15H16ClN3O2S and molecular weight 337.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-5-prop-2-ynylsulfanyl-1,2,4-triazole
Also Known As: 12B-064, 4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-5-(2-propynylsulfanyl)-4H-1,2,4-triazole, 4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-5-prop-2-ynylsulfanyl-1,2,4-triazole, 4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-5-(prop-2-yn-1-ylsulfanyl)-4H-1,2,4-triazole, 4-(4-Chlorophenyl)-3-(2,2-dimethoxyethyl)-5-(prop-2-yn-1-ylthio)-4H-1,2,4-triazole
| Molecular Formula | C15H16ClN3O2S |
|---|---|
| Molecular Weight | 337.07 g/mol |
| LogP | 2.8074 |
| Topological Polar Surface Area | 49.17 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 337.0652 |
| Heavy Atoms | 22 |
| Complexity | 647.7974 |
Chemical Identifiers
| CAS Number | 303995-44-0 |
|---|---|
| SMILES | COC(CC1=NN=C(N1C2=CC=C(C=C2)Cl)SCC#C)OC |
Product Overview
12B-064 (CAS 303995-44-0), with molecular formula C15H16ClN3O2S and molecular weight 337.07 g/mol. IUPAC: 4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-5-prop-2-ynylsulfanyl-1,2,4-triazole.
Chemical Property Profile of 12B-064
Property Insights of 12B-064
The XLogP value of 2.8074 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 12B-064. With a topological polar surface area (TPSA) of 49.17 Ų, 12B-064 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 12B-064 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-064?
The CAS number of 12B-064 is 303995-44-0.
What is the molecular formula of 12B-064?
The molecular formula of 12B-064 is C15H16ClN3O2S.
What is the molecular weight of 12B-064?
The molecular weight of 12B-064 is 337.07 g/mol.
Where can I buy 12B-064?
You can request a quote for 12B-064 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 12B-064?
Yes, KEHONG BIO provides custom synthesis services for 12B-064 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.