![3-[[2-[(3-Methyl-1H-1,2,4-triazol-5-yl)thio]acetyl]amino]-5-nitrobenzoic acid structure](/static/products/889/889947-82-4.png)
3-[[2-[(3-Methyl-1H-1,2,4-triazol-5-yl)thio]acetyl]amino]-5-nitrobenzoic acid
TL;DR: 3-[[2-[(3-Methyl-1H-1,2,4-triazol-5-yl)thio]acetyl]amino]-5-nitrobenzoic acid (CAS 889947-82-4) is a chemical compound with molecular formula C12H11N5O5S and molecular weight 337.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-nitrobenzoic acid
Also Known As: A3917/0166640, 3-({[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-5-nitrobenzoic acid, 3-[[2-[(3-Methyl-1H-1,2,4-triazol-5-yl)thio]acetyl]amino]-5-nitrobenzoic acid, 3-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-nitrobenzoic acid, 3-{2-[(5-METHYL-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]ACETAMIDO}-5-NITROBENZOIC ACID
| Molecular Formula | C12H11N5O5S |
|---|---|
| Molecular Weight | 337.05 g/mol |
| LogP | 1.45032 |
| Topological Polar Surface Area | 151.11 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 337.0481 |
| Heavy Atoms | 23 |
| Complexity | 742.70197 |
Chemical Identifiers
| CAS Number | 889947-82-4 |
|---|---|
| SMILES | CC1=NC(=NN1)SCC(=O)NC2=CC(=CC(=C2)C(=O)O)[N+](=O)[O-] |
Product Overview
3-[[2-[(3-Methyl-1H-1,2,4-triazol-5-yl)thio]acetyl]amino]-5-nitrobenzoic acid (CAS 889947-82-4), with molecular formula C12H11N5O5S and molecular weight 337.05 g/mol. IUPAC: 3-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-nitrobenzoic acid.
Chemical Property Profile of 3-[[2-[(3-Methyl-1H-1,2,4-triazol-5-yl)thio]acetyl]amino]-5-nitrobenzoic acid
Property Insights of 3-[[2-[(3-Methyl-1H-1,2,4-triazol-5-yl)thio]acetyl]amino]-5-nitrobenzoic acid
The XLogP value of 1.45032 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-[[2-[(3-Methyl-1H-1,2,4-triazol-5-yl)thio]acetyl]amino]-5-nitrobenzoic acid. The TPSA of 151.11 Ų indicates high polarity, suggesting 3-[[2-[(3-Methyl-1H-1,2,4-triazol-5-yl)thio]acetyl]amino]-5-nitrobenzoic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-[[2-[(3-Methyl-1H-1,2,4-triazol-5-yl)thio]acetyl]amino]-5-nitrobenzoic acid has 3 hydrogen bond donor(s) and 7 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 3-[[2-[(3-Methyl-1H-1,2,4-triazol-5-yl)thio]acetyl]amino]-5-nitrobenzoic acid?
The CAS number of 3-[[2-[(3-Methyl-1H-1,2,4-triazol-5-yl)thio]acetyl]amino]-5-nitrobenzoic acid is 889947-82-4.
What is the molecular formula of 3-[[2-[(3-Methyl-1H-1,2,4-triazol-5-yl)thio]acetyl]amino]-5-nitrobenzoic acid?
The molecular formula of 3-[[2-[(3-Methyl-1H-1,2,4-triazol-5-yl)thio]acetyl]amino]-5-nitrobenzoic acid is C12H11N5O5S.
What is the molecular weight of 3-[[2-[(3-Methyl-1H-1,2,4-triazol-5-yl)thio]acetyl]amino]-5-nitrobenzoic acid?
The molecular weight of 3-[[2-[(3-Methyl-1H-1,2,4-triazol-5-yl)thio]acetyl]amino]-5-nitrobenzoic acid is 337.05 g/mol.
Where can I buy 3-[[2-[(3-Methyl-1H-1,2,4-triazol-5-yl)thio]acetyl]amino]-5-nitrobenzoic acid?
You can request a quote for 3-[[2-[(3-Methyl-1H-1,2,4-triazol-5-yl)thio]acetyl]amino]-5-nitrobenzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-[[2-[(3-Methyl-1H-1,2,4-triazol-5-yl)thio]acetyl]amino]-5-nitrobenzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-[[2-[(3-Methyl-1H-1,2,4-triazol-5-yl)thio]acetyl]amino]-5-nitrobenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.