![methyl 4-[({4-allyl-5-[(2-amino-1,3-thiazol-4-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)methyl]benzoate structure](/static/products/6906/690642-96-7.webp)
methyl 4-[({4-allyl-5-[(2-amino-1,3-thiazol-4-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)methyl]benzoate
TL;DR: methyl 4-[({4-allyl-5-[(2-amino-1,3-thiazol-4-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)methyl]benzoate (CAS 690642-96-7) is a chemical compound with molecular formula C18H19N5O2S2 and molecular weight 401.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
Also Known As: methyl 4-[({4-allyl-5-[(2-amino-1,3-thiazol-4-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)methyl]benzoate, methyl 4-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate, methyl 4-(((4-allyl-5-((2-aminothiazol-4-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzoate, methyl 4-[({5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]benzoate
| Molecular Formula | C18H19N5O2S2 |
|---|---|
| Molecular Weight | 401.10 g/mol |
| LogP | 3.1725 |
| Topological Polar Surface Area | 95.92 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 8 |
| Exact Mass | 401.09802 |
| Heavy Atoms | 27 |
| Complexity | 933.6375 |
Chemical Identifiers
| CAS Number | 690642-96-7 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)CSC2=NN=C(N2CC=C)CC3=CSC(=N3)N |
Product Overview
methyl 4-[({4-allyl-5-[(2-amino-1,3-thiazol-4-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)methyl]benzoate (CAS 690642-96-7), with molecular formula C18H19N5O2S2 and molecular weight 401.10 g/mol. IUPAC: methyl 4-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
Chemical Property Profile of methyl 4-[({4-allyl-5-[(2-amino-1,3-thiazol-4-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)methyl]benzoate
Property Insights of methyl 4-[({4-allyl-5-[(2-amino-1,3-thiazol-4-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)methyl]benzoate
The XLogP value of 3.1725 indicates that methyl 4-[({4-allyl-5-[(2-amino-1,3-thiazol-4-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)methyl]benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 95.92 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 4-[({4-allyl-5-[(2-amino-1,3-thiazol-4-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)methyl]benzoate. Following Lipinski's Rule of Five, methyl 4-[({4-allyl-5-[(2-amino-1,3-thiazol-4-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)methyl]benzoate has 1 hydrogen bond donor(s) and 8 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-allyl-5-[(2-amino-1,3-thiazol-4-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)methyl]benzoate?
The CAS number of methyl 4-[({4-allyl-5-[(2-amino-1,3-thiazol-4-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)methyl]benzoate is 690642-96-7.
What is the molecular formula of methyl 4-[({4-allyl-5-[(2-amino-1,3-thiazol-4-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)methyl]benzoate?
The molecular formula of methyl 4-[({4-allyl-5-[(2-amino-1,3-thiazol-4-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)methyl]benzoate is C18H19N5O2S2.
What is the molecular weight of methyl 4-[({4-allyl-5-[(2-amino-1,3-thiazol-4-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)methyl]benzoate?
The molecular weight of methyl 4-[({4-allyl-5-[(2-amino-1,3-thiazol-4-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)methyl]benzoate is 401.10 g/mol.
Where can I buy methyl 4-[({4-allyl-5-[(2-amino-1,3-thiazol-4-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)methyl]benzoate?
You can request a quote for methyl 4-[({4-allyl-5-[(2-amino-1,3-thiazol-4-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)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-allyl-5-[(2-amino-1,3-thiazol-4-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)methyl]benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 4-[({4-allyl-5-[(2-amino-1,3-thiazol-4-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)methyl]benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.