Acetic acid, ((5-(3,5-dinitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)-
TL;DR: Acetic acid, ((5-(3,5-dinitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)- (CAS 119228-54-5) is a chemical compound with molecular formula C16H11N5O6S and molecular weight 401.043 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-[[5-(3,5-dinitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Also Known As: Acetic acid, ((5-(3,5-dinitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)-, ((5-(3,5-Dinitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetic acid, {[5-(3,5-Dinitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid, 2-[[5-(3,5-dinitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Technical Specifications
| Molecular Formula | C16H11N5O6S |
| Molecular Weight | 401.043 g/mol |
| XLogP | 2.8 |
| Topological Polar Surface Area (TPSA) | 185.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 5 |
| Exact Mass | 401.043 Da |
| Heavy Atoms | 28 |
| Complexity | 571.0 |
| SMILES | C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | KOQNQTRNJACYIR-UHFFFAOYSA-N |
Chemical Property Profile of Acetic acid, ((5-(3,5-dinitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)-
Property Insights of Acetic acid, ((5-(3,5-dinitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)-
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Acetic acid, ((5-(3,5-dinitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)-. The TPSA of 185.0 Ų indicates high polarity, suggesting Acetic acid, ((5-(3,5-dinitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)- may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Acetic acid, ((5-(3,5-dinitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)- has 1 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Acetic acid, ((5-(3,5-dinitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)-?
The CAS number of Acetic acid, ((5-(3,5-dinitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)- is 119228-54-5.
What is the molecular formula of Acetic acid, ((5-(3,5-dinitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)-?
The molecular formula of Acetic acid, ((5-(3,5-dinitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)- is C16H11N5O6S.
What is the molecular weight of Acetic acid, ((5-(3,5-dinitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)-?
The molecular weight of Acetic acid, ((5-(3,5-dinitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)- is 401.043 g/mol.
Where can I buy Acetic acid, ((5-(3,5-dinitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)-?
You can request a quote for Acetic acid, ((5-(3,5-dinitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)- directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Acetic acid, ((5-(3,5-dinitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)-?
Yes, CoreyChem provides custom synthesis services for Acetic acid, ((5-(3,5-dinitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.