![isopropyl 3-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate structure](/static/products/4428/442869-67-2.webp)
isopropyl 3-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
TL;DR: isopropyl 3-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate (CAS 442869-67-2) is a chemical compound with molecular formula C15H18N4O3S and molecular weight 334.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
Also Known As: BAS 04850458, isopropyl 3-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate, A2545/0108335, propan-2-yl 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate, isopropyl 3-(2-((4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
| Molecular Formula | C15H18N4O3S |
|---|---|
| Molecular Weight | 334.11 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 111.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 334.10995 |
| Heavy Atoms | 23 |
| Complexity | 422.0 |
Chemical Identifiers
| CAS Number | 442869-67-2 |
|---|---|
| SMILES | CC(C)OC(=O)C1=CC(=CC=C1)NC(=O)CSC2=NN=CN2C |
| InChIKey | XHBKDJWUSJORAM-UHFFFAOYSA-N |
Product Overview
isopropyl 3-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate (CAS 442869-67-2), with molecular formula C15H18N4O3S and molecular weight 334.11 g/mol. IUPAC: propan-2-yl 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
Chemical Property Profile of isopropyl 3-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
Property Insights of isopropyl 3-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for isopropyl 3-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate. The TPSA of 111.0 Ų falls within the moderate polarity range, balancing permeability and solubility for isopropyl 3-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate. Following Lipinski's Rule of Five, isopropyl 3-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate has 1 hydrogen bond donor(s) and 6 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 3-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate?
The CAS number of isopropyl 3-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate is 442869-67-2.
What is the molecular formula of isopropyl 3-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate?
The molecular formula of isopropyl 3-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate is C15H18N4O3S.
What is the molecular weight of isopropyl 3-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate?
The molecular weight of isopropyl 3-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate is 334.11 g/mol.
Where can I buy isopropyl 3-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate?
You can request a quote for isopropyl 3-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for isopropyl 3-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate?
Yes, KEHONG BIO provides custom synthesis services for isopropyl 3-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.