isopropyl 2-((4-allyl-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate
TL;DR: isopropyl 2-((4-allyl-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate (CAS 896067-01-9) is a chemical compound with molecular formula C16H18FN3O2S and molecular weight 335.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
Also Known As: isopropyl 2-((4-allyl-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate, propan-2-yl 2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate, propan-2-yl {[5-(4-fluorophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
| Molecular Formula | C16H18FN3O2S |
|---|---|
| Molecular Weight | 335.11 g/mol |
| LogP | 3.3139 |
| Topological Polar Surface Area | 57.01 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 335.11038 |
| Heavy Atoms | 23 |
| Complexity | 683.13385 |
Chemical Identifiers
| CAS Number | 896067-01-9 |
|---|---|
| SMILES | CC(C)OC(=O)CSC1=NN=C(N1CC=C)C2=CC=C(C=C2)F |
Product Overview
isopropyl 2-((4-allyl-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate (CAS 896067-01-9), with molecular formula C16H18FN3O2S and molecular weight 335.11 g/mol. IUPAC: propan-2-yl 2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
Chemical Property Profile of isopropyl 2-((4-allyl-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate
Property Insights of isopropyl 2-((4-allyl-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate
The XLogP value of 3.3139 indicates that isopropyl 2-((4-allyl-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 57.01 Ų, isopropyl 2-((4-allyl-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, isopropyl 2-((4-allyl-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate 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 isopropyl 2-((4-allyl-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate?
The CAS number of isopropyl 2-((4-allyl-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate is 896067-01-9.
What is the molecular formula of isopropyl 2-((4-allyl-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate?
The molecular formula of isopropyl 2-((4-allyl-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate is C16H18FN3O2S.
What is the molecular weight of isopropyl 2-((4-allyl-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate?
The molecular weight of isopropyl 2-((4-allyl-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate is 335.11 g/mol.
Where can I buy isopropyl 2-((4-allyl-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate?
You can request a quote for isopropyl 2-((4-allyl-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for isopropyl 2-((4-allyl-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate?
Yes, KEHONG BIO provides custom synthesis services for isopropyl 2-((4-allyl-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.