4-(3,3-Dimethyl-5-thioxo-1,2,4-triazolidin-1-yl)benzoic acid
TL;DR: 4-(3,3-Dimethyl-5-thioxo-1,2,4-triazolidin-1-yl)benzoic acid (CAS 59395-47-0) is a chemical compound with molecular formula C11H13N3O2S and molecular weight 251.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(3,3-dimethyl-5-sulfanylidene-1,2,4-triazolidin-1-yl)benzoic acid
Also Known As: 4-(3,3-dimethyl-5-thioxo-1,2,4-triazolidin-1-yl)benzoic acid, A3857/0163794, 4-(3,3-dimethyl-5-thioxo-1,2,4-triazolidinyl)benzoic acid, 4-(3,3-dimethyl-5-sulfanylidene-1,2,4-triazolidin-1-yl)benzoic acid, 4-(3,3-DIMETHYL-5-THIOXO-1,2,4-TRIAZOLAN-1-YL)BENZOIC ACID
| Molecular Formula | C11H13N3O2S |
|---|---|
| Molecular Weight | 251.07 g/mol |
| LogP | 1.32 |
| Topological Polar Surface Area | 64.6 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 251.07285 |
| Heavy Atoms | 17 |
| Complexity | 470.1098 |
Chemical Identifiers
| CAS Number | 59395-47-0 |
|---|---|
| SMILES | CC1(NC(=S)N(N1)C2=CC=C(C=C2)C(=O)O)C |
Product Overview
4-(3,3-Dimethyl-5-thioxo-1,2,4-triazolidin-1-yl)benzoic acid (CAS 59395-47-0), with molecular formula C11H13N3O2S and molecular weight 251.07 g/mol. IUPAC: 4-(3,3-dimethyl-5-sulfanylidene-1,2,4-triazolidin-1-yl)benzoic acid.
Chemical Property Profile of 4-(3,3-Dimethyl-5-thioxo-1,2,4-triazolidin-1-yl)benzoic acid
Property Insights of 4-(3,3-Dimethyl-5-thioxo-1,2,4-triazolidin-1-yl)benzoic acid
The XLogP value of 1.32 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(3,3-Dimethyl-5-thioxo-1,2,4-triazolidin-1-yl)benzoic acid. The TPSA of 64.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(3,3-Dimethyl-5-thioxo-1,2,4-triazolidin-1-yl)benzoic acid. Following Lipinski's Rule of Five, 4-(3,3-Dimethyl-5-thioxo-1,2,4-triazolidin-1-yl)benzoic acid has 3 hydrogen bond donor(s) and 3 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 4-(3,3-Dimethyl-5-thioxo-1,2,4-triazolidin-1-yl)benzoic acid?
The CAS number of 4-(3,3-Dimethyl-5-thioxo-1,2,4-triazolidin-1-yl)benzoic acid is 59395-47-0.
What is the molecular formula of 4-(3,3-Dimethyl-5-thioxo-1,2,4-triazolidin-1-yl)benzoic acid?
The molecular formula of 4-(3,3-Dimethyl-5-thioxo-1,2,4-triazolidin-1-yl)benzoic acid is C11H13N3O2S.
What is the molecular weight of 4-(3,3-Dimethyl-5-thioxo-1,2,4-triazolidin-1-yl)benzoic acid?
The molecular weight of 4-(3,3-Dimethyl-5-thioxo-1,2,4-triazolidin-1-yl)benzoic acid is 251.07 g/mol.
Where can I buy 4-(3,3-Dimethyl-5-thioxo-1,2,4-triazolidin-1-yl)benzoic acid?
You can request a quote for 4-(3,3-Dimethyl-5-thioxo-1,2,4-triazolidin-1-yl)benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(3,3-Dimethyl-5-thioxo-1,2,4-triazolidin-1-yl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-(3,3-Dimethyl-5-thioxo-1,2,4-triazolidin-1-yl)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.