BAS 13776330
TL;DR: BAS 13776330 (CAS 878441-69-1) is a chemical compound with molecular formula C22H16N6O2S and molecular weight 428.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1,3-benzodioxol-5-yl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
Also Known As: BAS 13776330, A4019/0171413, 4-(benzo[d][1,3]dioxol-5-yl)-5-((2-(pyridin-2-yl)-1H-benzo[d]imidazol-1-yl)methyl)-4H-1,2,4-triazole-3-thiol, 4-(1,3-benzodioxol-5-yl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione, 4-(1,3-BENZODIOXOL-5-YL)-5-{[2-(2-PYRIDYL)-1H-1,3-BENZIMIDAZOL-1-YL]METHYL}-4H-1,2,4-TRIAZOL-3-YLHYDROSULFIDE
| Molecular Formula | C22H16N6O2S |
|---|---|
| Molecular Weight | 428.11 g/mol |
| LogP | 4.11859 |
| Topological Polar Surface Area | 82.78 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 428.10553 |
| Heavy Atoms | 31 |
| Complexity | 1470.6864 |
Chemical Identifiers
| CAS Number | 878441-69-1 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)N3C(=NNC3=S)CN4C5=CC=CC=C5N=C4C6=CC=CC=N6 |
Product Overview
BAS 13776330 (CAS 878441-69-1), with molecular formula C22H16N6O2S and molecular weight 428.11 g/mol. IUPAC: 4-(1,3-benzodioxol-5-yl)-3-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of BAS 13776330
Property Insights of BAS 13776330
The XLogP value of 4.11859 indicates that BAS 13776330 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 82.78 Ų falls within the moderate polarity range, balancing permeability and solubility for BAS 13776330. Following Lipinski's Rule of Five, BAS 13776330 has 1 hydrogen bond donor(s) and 6 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 BAS 13776330?
The CAS number of BAS 13776330 is 878441-69-1.
What is the molecular formula of BAS 13776330?
The molecular formula of BAS 13776330 is C22H16N6O2S.
What is the molecular weight of BAS 13776330?
The molecular weight of BAS 13776330 is 428.11 g/mol.
Where can I buy BAS 13776330?
You can request a quote for BAS 13776330 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 13776330?
Yes, KEHONG BIO provides custom synthesis services for BAS 13776330 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.