Methyl 4-(((3-cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)benzoate
TL;DR: Methyl 4-(((3-cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)benzoate (CAS 499209-64-2) is a chemical compound with molecular formula C17H20N4O2S and molecular weight 344.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[(E)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
Also Known As: (E)-methyl 4-(((3-cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate, METHYL 4-(((3-CYCLOHEXYL-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)METHYL)BENZOATE, Methyl 4-[(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate, methyl 4-[(E)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate, methyl 4-{(E)-[(3-cyclohexyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)imino]methyl}benzoate
| Molecular Formula | C17H20N4O2S |
|---|---|
| Molecular Weight | 344.13 g/mol |
| LogP | 3.65719 |
| Topological Polar Surface Area | 72.27 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 344.1307 |
| Heavy Atoms | 24 |
| Complexity | 785.66705 |
Chemical Identifiers
| CAS Number | 499209-64-2 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3CCCCC3 |
Product Overview
Methyl 4-(((3-cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)benzoate (CAS 499209-64-2), with molecular formula C17H20N4O2S and molecular weight 344.13 g/mol. IUPAC: methyl 4-[(E)-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate.
Chemical Property Profile of Methyl 4-(((3-cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)benzoate
Property Insights of Methyl 4-(((3-cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)benzoate
The XLogP value of 3.65719 indicates that Methyl 4-(((3-cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.27 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 4-(((3-cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)benzoate. Following Lipinski's Rule of Five, Methyl 4-(((3-cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)benzoate has 1 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-(((3-cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)benzoate?
The CAS number of Methyl 4-(((3-cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)benzoate is 499209-64-2.
What is the molecular formula of Methyl 4-(((3-cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)benzoate?
The molecular formula of Methyl 4-(((3-cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)benzoate is C17H20N4O2S.
What is the molecular weight of Methyl 4-(((3-cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)benzoate?
The molecular weight of Methyl 4-(((3-cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)benzoate is 344.13 g/mol.
Where can I buy Methyl 4-(((3-cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)benzoate?
You can request a quote for Methyl 4-(((3-cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)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-(((3-cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-(((3-cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.