(E)-methyl 4-(((3-mercapto-5-(o-tolyl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate
TL;DR: (E)-methyl 4-(((3-mercapto-5-(o-tolyl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate (CAS 488103-67-9) is a chemical compound with molecular formula C18H16N4O2S and molecular weight 352.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[(E)-[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
Also Known As: (E)-methyl 4-(((3-mercapto-5-(o-tolyl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate, ME 4-(((3-MERCAPTO-5-(2-METHYLPHENYL)-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)BENZOATE, methyl 4-[(E)-[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate, methyl 4-[(E)-{[3-(2-methylphenyl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]imino}methyl]benzoate
| Molecular Formula | C18H16N4O2S |
|---|---|
| Molecular Weight | 352.10 g/mol |
| LogP | 3.58491 |
| Topological Polar Surface Area | 72.27 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 352.0994 |
| Heavy Atoms | 25 |
| Complexity | 986.8107 |
Chemical Identifiers
| CAS Number | 488103-67-9 |
|---|---|
| SMILES | CC1=CC=CC=C1C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)C(=O)OC |
Product Overview
(E)-methyl 4-(((3-mercapto-5-(o-tolyl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate (CAS 488103-67-9), with molecular formula C18H16N4O2S and molecular weight 352.10 g/mol. IUPAC: methyl 4-[(E)-[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate.
Chemical Property Profile of (E)-methyl 4-(((3-mercapto-5-(o-tolyl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate
Property Insights of (E)-methyl 4-(((3-mercapto-5-(o-tolyl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate
The XLogP value of 3.58491 indicates that (E)-methyl 4-(((3-mercapto-5-(o-tolyl)-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 (E)-methyl 4-(((3-mercapto-5-(o-tolyl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate. Following Lipinski's Rule of Five, (E)-methyl 4-(((3-mercapto-5-(o-tolyl)-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 (E)-methyl 4-(((3-mercapto-5-(o-tolyl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate?
The CAS number of (E)-methyl 4-(((3-mercapto-5-(o-tolyl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate is 488103-67-9.
What is the molecular formula of (E)-methyl 4-(((3-mercapto-5-(o-tolyl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate?
The molecular formula of (E)-methyl 4-(((3-mercapto-5-(o-tolyl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate is C18H16N4O2S.
What is the molecular weight of (E)-methyl 4-(((3-mercapto-5-(o-tolyl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate?
The molecular weight of (E)-methyl 4-(((3-mercapto-5-(o-tolyl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate is 352.10 g/mol.
Where can I buy (E)-methyl 4-(((3-mercapto-5-(o-tolyl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate?
You can request a quote for (E)-methyl 4-(((3-mercapto-5-(o-tolyl)-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 (E)-methyl 4-(((3-mercapto-5-(o-tolyl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for (E)-methyl 4-(((3-mercapto-5-(o-tolyl)-4H-1,2,4-triazol-4-yl)imino)methyl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.