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methyl 4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate
TL;DR: methyl 4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate (CAS 364616-82-0) is a chemical compound with molecular formula C12H13N3O2S and molecular weight 263.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
Also Known As: methyl 4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate, A2324/0098047, methyl 4((4-methyl-4H-1,2,4-triazol-3-ylthio)methyl)benzoate, METHYL 4-(((4-METHYL-4H-1,2,4-TRIAZOL-3-YL)THIO)METHYL)BENZOATE, methyl 4-[(4-methyl-1,2,4-triazol-3-ylthio)methyl]benzoate
| Molecular Formula | C12H13N3O2S |
|---|---|
| Molecular Weight | 263.07 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 82.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 263.07285 |
| Heavy Atoms | 18 |
| Complexity | 282.0 |
Chemical Identifiers
| CAS Number | 364616-82-0 |
|---|---|
| SMILES | CN1C=NN=C1SCC2=CC=C(C=C2)C(=O)OC |
| InChIKey | UMNLRWVXDOGLIY-UHFFFAOYSA-N |
Product Overview
methyl 4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate (CAS 364616-82-0), with molecular formula C12H13N3O2S and molecular weight 263.07 g/mol. IUPAC: methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate.
Chemical Property Profile of methyl 4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate
Property Insights of methyl 4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate. The TPSA of 82.3 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate. Following Lipinski's Rule of Five, methyl 4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate 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 methyl 4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate?
The CAS number of methyl 4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate is 364616-82-0.
What is the molecular formula of methyl 4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate?
The molecular formula of methyl 4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate is C12H13N3O2S.
What is the molecular weight of methyl 4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate?
The molecular weight of methyl 4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate is 263.07 g/mol.
Where can I buy methyl 4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate?
You can request a quote for methyl 4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.