C13H8ClFN4OS
TL;DR: C13H8ClFN4OS (CAS 498535-12-9) is a chemical compound with molecular formula C13H8ClFN4OS and molecular weight 322.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
Also Known As: 4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione, (E)-4-((2-chloro-6-fluorobenzylidene)amino)-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol, 4-((2-CHLORO-6-FLUOROBENZYLIDENE)AMINO)-5-(2-FURYL)-4H-1,2,4-TRIAZOLE-3-THIOL, 4-[(1E)-2-(2-chloro-6-fluorophenyl)-1-azavinyl]-5-(2-furyl)-1,2,4-triazole-3-t hiol, 4-{[(E)-(2-chloro-6-fluorophenyl)methylidene]amino}-5-(furan-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
| Molecular Formula | C13H8ClFN4OS |
|---|---|
| Molecular Weight | 322.01 g/mol |
| LogP | 3.87539 |
| Topological Polar Surface Area | 59.11 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 322.00912 |
| Heavy Atoms | 21 |
| Complexity | 833.186 |
Chemical Identifiers
| CAS Number | 498535-12-9 |
|---|---|
| SMILES | C1=CC(=C(C(=C1)Cl)/C=N/N2C(=NNC2=S)C3=CC=CO3)F |
Product Overview
C13H8ClFN4OS (CAS 498535-12-9), with molecular formula C13H8ClFN4OS and molecular weight 322.01 g/mol. IUPAC: 4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of C13H8ClFN4OS
Property Insights of C13H8ClFN4OS
The XLogP value of 3.87539 indicates that C13H8ClFN4OS is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.11 Ų, C13H8ClFN4OS exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, C13H8ClFN4OS has 1 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 C13H8ClFN4OS?
The CAS number of C13H8ClFN4OS is 498535-12-9.
What is the molecular formula of C13H8ClFN4OS?
The molecular formula of C13H8ClFN4OS is C13H8ClFN4OS.
What is the molecular weight of C13H8ClFN4OS?
The molecular weight of C13H8ClFN4OS is 322.01 g/mol.
Where can I buy C13H8ClFN4OS?
You can request a quote for C13H8ClFN4OS directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C13H8ClFN4OS?
Yes, KEHONG BIO provides custom synthesis services for C13H8ClFN4OS and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.