4-allyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl 2-chloro-6-fluorobenzyl sulfide
TL;DR: 4-allyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl 2-chloro-6-fluorobenzyl sulfide (CAS 676440-76-9) is a chemical compound with molecular formula C16H13ClFN5S and molecular weight 361.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyrazine
Also Known As: 4-allyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl 2-chloro-6-fluorobenzyl sulfide, AF-399/42676852, 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyrazine, 2-(4-allyl-5-((2-chloro-6-fluorobenzyl)thio)-4H-1,2,4-triazol-3-yl)pyrazine, 3-[(6-chloro-2-fluorophenyl)methylthio]-4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-tri azole
| Molecular Formula | C16H13ClFN5S |
|---|---|
| Molecular Weight | 361.06 g/mol |
| LogP | 4.0059 |
| Topological Polar Surface Area | 56.49 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 361.05643 |
| Heavy Atoms | 24 |
| Complexity | 832.679 |
Chemical Identifiers
| CAS Number | 676440-76-9 |
|---|---|
| SMILES | C=CCN1C(=NN=C1SCC2=C(C=CC=C2Cl)F)C3=NC=CN=C3 |
Product Overview
4-allyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl 2-chloro-6-fluorobenzyl sulfide (CAS 676440-76-9), with molecular formula C16H13ClFN5S and molecular weight 361.06 g/mol. IUPAC: 2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyrazine.
Chemical Property Profile of 4-allyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl 2-chloro-6-fluorobenzyl sulfide
Property Insights of 4-allyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl 2-chloro-6-fluorobenzyl sulfide
The XLogP value of 4.0059 indicates that 4-allyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl 2-chloro-6-fluorobenzyl sulfide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 56.49 Ų, 4-allyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl 2-chloro-6-fluorobenzyl sulfide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-allyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl 2-chloro-6-fluorobenzyl sulfide 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 4-allyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl 2-chloro-6-fluorobenzyl sulfide?
The CAS number of 4-allyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl 2-chloro-6-fluorobenzyl sulfide is 676440-76-9.
What is the molecular formula of 4-allyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl 2-chloro-6-fluorobenzyl sulfide?
The molecular formula of 4-allyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl 2-chloro-6-fluorobenzyl sulfide is C16H13ClFN5S.
What is the molecular weight of 4-allyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl 2-chloro-6-fluorobenzyl sulfide?
The molecular weight of 4-allyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl 2-chloro-6-fluorobenzyl sulfide is 361.06 g/mol.
Where can I buy 4-allyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl 2-chloro-6-fluorobenzyl sulfide?
You can request a quote for 4-allyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl 2-chloro-6-fluorobenzyl sulfide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-allyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl 2-chloro-6-fluorobenzyl sulfide?
Yes, KEHONG BIO provides custom synthesis services for 4-allyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl 2-chloro-6-fluorobenzyl sulfide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.