C13H11BrN6S
TL;DR: C13H11BrN6S (CAS 714943-85-8) is a chemical compound with molecular formula C13H11BrN6S and molecular weight 361.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(E)-(3-bromophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
Also Known As: 4-[(1E)-2-(3-bromophenyl)-1-azavinyl]-5-(3-methylpyrazol-5-yl)-1,2,4-triazole- 3-thiol, (E)-4-((3-bromobenzylidene)amino)-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol, 4-{[(E)-(3-bromophenyl)methylidene]amino}-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
| Molecular Formula | C13H11BrN6S |
|---|---|
| Molecular Weight | 361.99 g/mol |
| LogP | 3.28391 |
| Topological Polar Surface Area | 74.65 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 361.99493 |
| Heavy Atoms | 21 |
| Complexity | 859.4262 |
Chemical Identifiers
| CAS Number | 714943-85-8 |
|---|---|
| SMILES | CC1=CC(=NN1)C2=NNC(=S)N2/N=C/C3=CC(=CC=C3)Br |
Product Overview
C13H11BrN6S (CAS 714943-85-8), with molecular formula C13H11BrN6S and molecular weight 361.99 g/mol. IUPAC: 4-[(E)-(3-bromophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of C13H11BrN6S
Property Insights of C13H11BrN6S
The XLogP value of 3.28391 indicates that C13H11BrN6S is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 74.65 Ų falls within the moderate polarity range, balancing permeability and solubility for C13H11BrN6S. Following Lipinski's Rule of Five, C13H11BrN6S has 2 hydrogen bond donor(s) and 4 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 C13H11BrN6S?
The CAS number of C13H11BrN6S is 714943-85-8.
What is the molecular formula of C13H11BrN6S?
The molecular formula of C13H11BrN6S is C13H11BrN6S.
What is the molecular weight of C13H11BrN6S?
The molecular weight of C13H11BrN6S is 361.99 g/mol.
Where can I buy C13H11BrN6S?
You can request a quote for C13H11BrN6S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C13H11BrN6S?
Yes, KEHONG BIO provides custom synthesis services for C13H11BrN6S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.