![(5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid structure](/static/products/809/80987-61-7.png)
(5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
TL;DR: (5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid (CAS 80987-61-7) is a chemical compound with molecular formula C12H11N3O4S and molecular weight 293.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Also Known As: BAS 07048517, ASN 07048517, (5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazo, (5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid, 2-{[5-(2H-1,3-BENZODIOXOL-5-YL)-4-METHYL-4H-1,2,4-TRIAZOL-3-YL]SULFANYL}ACETIC ACID
| Molecular Formula | C12H11N3O4S |
|---|---|
| Molecular Weight | 293.05 g/mol |
| LogP | 1.3875 |
| Topological Polar Surface Area | 86.47 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 293.04703 |
| Heavy Atoms | 20 |
| Complexity | 670.7172 |
Chemical Identifiers
| CAS Number | 80987-61-7 |
|---|---|
| SMILES | CN1C(=NN=C1SCC(=O)O)C2=CC3=C(C=C2)OCO3 |
Product Overview
(5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid (CAS 80987-61-7), with molecular formula C12H11N3O4S and molecular weight 293.05 g/mol. IUPAC: 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
Chemical Property Profile of (5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
Property Insights of (5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
The XLogP value of 1.3875 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid. The TPSA of 86.47 Ų falls within the moderate polarity range, balancing permeability and solubility for (5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid. Following Lipinski's Rule of Five, (5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-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 (5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid?
The CAS number of (5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid is 80987-61-7.
What is the molecular formula of (5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid?
The molecular formula of (5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid is C12H11N3O4S.
What is the molecular weight of (5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid?
The molecular weight of (5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid is 293.05 g/mol.
Where can I buy (5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid?
You can request a quote for (5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid?
Yes, KEHONG BIO provides custom synthesis services for (5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.