![methyl 2-({[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate structure](/static/products/586/586985-17-3.png)
methyl 2-({[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
TL;DR: methyl 2-({[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate (CAS 586985-17-3) is a chemical compound with molecular formula C13H14N4O3S and molecular weight 306.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
Also Known As: CBKinase1_004433, CBKinase1_016833, BAS 07023820, BRD-K49171245-001-01-0, methyl 2-({[(5-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoate
| Molecular Formula | C13H14N4O3S |
|---|---|
| Molecular Weight | 306.08 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 122.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 306.07867 |
| Heavy Atoms | 21 |
| Complexity | 382.0 |
Chemical Identifiers
| CAS Number | 586985-17-3 |
|---|---|
| SMILES | CC1=NC(=NN1)SCC(=O)NC2=CC=CC=C2C(=O)OC |
| InChIKey | WBOSKLYAPWRNEL-UHFFFAOYSA-N |
Product Overview
methyl 2-({[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate (CAS 586985-17-3), with molecular formula C13H14N4O3S and molecular weight 306.08 g/mol. IUPAC: methyl 2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
Chemical Property Profile of methyl 2-({[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
Property Insights of methyl 2-({[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 2-({[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate. The TPSA of 122.0 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 2-({[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate. Following Lipinski's Rule of Five, methyl 2-({[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate has 2 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 methyl 2-({[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate?
The CAS number of methyl 2-({[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate is 586985-17-3.
What is the molecular formula of methyl 2-({[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate?
The molecular formula of methyl 2-({[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate is C13H14N4O3S.
What is the molecular weight of methyl 2-({[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate?
The molecular weight of methyl 2-({[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate is 306.08 g/mol.
Where can I buy methyl 2-({[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate?
You can request a quote for methyl 2-({[(5-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 methyl 2-({[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-({[(5-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.