C18H12BrFN6S
TL;DR: C18H12BrFN6S (CAS 716334-14-4) is a chemical compound with molecular formula C18H12BrFN6S and molecular weight 442.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
Also Known As: (E)-4-((5-bromo-2-fluorobenzylidene)amino)-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol, 4-[(1E)-2-(5-bromo-2-fluorophenyl)-1-azavinyl]-5-(3-phenylpyrazol-5-yl)-1,2,4- triazole-3-thiol, 4-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione, 4-{[(E)-(5-bromo-2-fluorophenyl)methylidene]amino}-5-(5-phenyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
| Molecular Formula | C18H12BrFN6S |
|---|---|
| Molecular Weight | 442.00 g/mol |
| LogP | 4.78159 |
| Topological Polar Surface Area | 74.65 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 442.00116 |
| Heavy Atoms | 27 |
| Complexity | 1178.0425 |
Chemical Identifiers
| CAS Number | 716334-14-4 |
|---|---|
| SMILES | C1=CC=C(C=C1)C2=NNC(=C2)C3=NNC(=S)N3/N=C/C4=C(C=CC(=C4)Br)F |
Product Overview
C18H12BrFN6S (CAS 716334-14-4), with molecular formula C18H12BrFN6S and molecular weight 442.00 g/mol. IUPAC: 4-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of C18H12BrFN6S
Property Insights of C18H12BrFN6S
The XLogP value of 4.78159 indicates that C18H12BrFN6S is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 74.65 Ų falls within the moderate polarity range, balancing permeability and solubility for C18H12BrFN6S. Following Lipinski's Rule of Five, C18H12BrFN6S has 2 hydrogen bond donor(s) and 4 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 C18H12BrFN6S?
The CAS number of C18H12BrFN6S is 716334-14-4.
What is the molecular formula of C18H12BrFN6S?
The molecular formula of C18H12BrFN6S is C18H12BrFN6S.
What is the molecular weight of C18H12BrFN6S?
The molecular weight of C18H12BrFN6S is 442.00 g/mol.
Where can I buy C18H12BrFN6S?
You can request a quote for C18H12BrFN6S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C18H12BrFN6S?
Yes, KEHONG BIO provides custom synthesis services for C18H12BrFN6S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.