BAS 13776333
TL;DR: BAS 13776333 (CAS 878441-72-6) is a chemical compound with molecular formula C22H17ClN6OS and molecular weight 448.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(5-chloro-2-methoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
Also Known As: BAS 13776333, AO-022/43452385, A4019/0171416, 4-(5-chloro-2-methoxyphenyl)-5-{[2-(2-pyridinyl)-1H-benzimidazol-1-yl]methyl}-4H-1,2,4-triazole-3-thiol, 4-(5-chloro-2-methoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
| Molecular Formula | C22H17ClN6OS |
|---|---|
| Molecular Weight | 448.09 g/mol |
| LogP | 5.05189 |
| Topological Polar Surface Area | 73.55 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 448.0873 |
| Heavy Atoms | 31 |
| Complexity | 1439.7056 |
Chemical Identifiers
| CAS Number | 878441-72-6 |
|---|---|
| SMILES | COC1=C(C=C(C=C1)Cl)N2C(=NNC2=S)CN3C4=CC=CC=C4N=C3C5=CC=CC=N5 |
Product Overview
BAS 13776333 (CAS 878441-72-6), with molecular formula C22H17ClN6OS and molecular weight 448.09 g/mol. IUPAC: 4-(5-chloro-2-methoxyphenyl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of BAS 13776333
Property Insights of BAS 13776333
The XLogP value of 5.05189 indicates that BAS 13776333 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 73.55 Ų falls within the moderate polarity range, balancing permeability and solubility for BAS 13776333. Following Lipinski's Rule of Five, BAS 13776333 has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of BAS 13776333?
The CAS number of BAS 13776333 is 878441-72-6.
What is the molecular formula of BAS 13776333?
The molecular formula of BAS 13776333 is C22H17ClN6OS.
What is the molecular weight of BAS 13776333?
The molecular weight of BAS 13776333 is 448.09 g/mol.
Where can I buy BAS 13776333?
You can request a quote for BAS 13776333 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 13776333?
Yes, KEHONG BIO provides custom synthesis services for BAS 13776333 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.