AB00684780-01
TL;DR: AB00684780-01 (CAS 852154-23-5) is a chemical compound with molecular formula C21H16FN7O5S and molecular weight 497.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
Also Known As: AB00684780-01, F0648-0738, 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-nitrophenyl)acetamide, 2-({5-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-nitrophenyl)acetamide, 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
| Molecular Formula | C21H16FN7O5S |
|---|---|
| Molecular Weight | 497.09 g/mol |
| LogP | 2.0128 |
| Topological Polar Surface Area | 168.67 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 8 |
| Exact Mass | 497.09177 |
| Heavy Atoms | 35 |
| Complexity | 1467.985 |
Chemical Identifiers
| CAS Number | 852154-23-5 |
|---|---|
| SMILES | C1=CC(=CC=C1NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)F)CC4=CC(=O)NC(=O)N4)[N+](=O)[O-] |
Product Overview
AB00684780-01 (CAS 852154-23-5), with molecular formula C21H16FN7O5S and molecular weight 497.09 g/mol. IUPAC: 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.
Chemical Property Profile of AB00684780-01
Property Insights of AB00684780-01
The XLogP value of 2.0128 suggests moderate lipophilicity, balancing water solubility and membrane permeability for AB00684780-01. The TPSA of 168.67 Ų indicates high polarity, suggesting AB00684780-01 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, AB00684780-01 has 3 hydrogen bond donor(s) and 8 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 AB00684780-01?
The CAS number of AB00684780-01 is 852154-23-5.
What is the molecular formula of AB00684780-01?
The molecular formula of AB00684780-01 is C21H16FN7O5S.
What is the molecular weight of AB00684780-01?
The molecular weight of AB00684780-01 is 497.09 g/mol.
Where can I buy AB00684780-01?
You can request a quote for AB00684780-01 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AB00684780-01?
Yes, KEHONG BIO provides custom synthesis services for AB00684780-01 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.