![2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid structure](/static/products/6401/64013-65-6.webp)
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
TL;DR: 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CAS 64013-65-6) is a chemical compound with molecular formula C21H23N3O3S and molecular weight 397.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Also Known As: 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid, ({5-[(2,6-Dimethylphenoxy)methyl]-4-(2,6-dimethylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid, ACETIC ACID,2-[[5-[(2,6-DIMETHYLPHENOXY)METHYL]-4-(2,6-DIMETHYLPHENYL)-4H-1,2,4-TRIAZOL-3-YL]THIO]-
| Molecular Formula | C21H23N3O3S |
|---|---|
| Molecular Weight | 397.15 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 103.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 397.14603 |
| Heavy Atoms | 28 |
| Complexity | 503.0 |
Chemical Identifiers
| CAS Number | 64013-65-6 |
|---|---|
| SMILES | CC1=C(C(=CC=C1)C)N2C(=NN=C2SCC(=O)O)COC3=C(C=CC=C3C)C |
| InChIKey | LWNXLFXLHYXBNT-UHFFFAOYSA-N |
Product Overview
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CAS 64013-65-6), with molecular formula C21H23N3O3S and molecular weight 397.15 g/mol. IUPAC: 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
Chemical Property Profile of 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Property Insights of 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
The XLogP value of 4.5 indicates that 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 103.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid. Following Lipinski's Rule of Five, 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has 1 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 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The CAS number of 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is 64013-65-6.
What is the molecular formula of 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The molecular formula of 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is C21H23N3O3S.
What is the molecular weight of 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The molecular weight of 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is 397.15 g/mol.
Where can I buy 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
You can request a quote for 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.