C13H12BrN3O2S
TL;DR: C13H12BrN3O2S (CAS 585560-18-5) is a chemical compound with molecular formula C13H12BrN3O2S and molecular weight 352.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(Z)-3-(3-bromo-4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
Also Known As: (Z)-3-(3-bromo-4-methylphenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)acrylic acid, (2Z)-3-(3-bromo-4-methylphenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid, (Z)-3-(3-bromo-4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid, 3-(3-bromo-4-methyl-phenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic Acid
| Molecular Formula | C13H12BrN3O2S |
|---|---|
| Molecular Weight | 352.98 g/mol |
| LogP | 3.40184 |
| Topological Polar Surface Area | 78.87 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 352.98337 |
| Heavy Atoms | 20 |
| Complexity | 682.00586 |
Chemical Identifiers
| CAS Number | 585560-18-5 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)/C=C(/C(=O)O)\SC2=NNC(=N2)C)Br |
Product Overview
C13H12BrN3O2S (CAS 585560-18-5), with molecular formula C13H12BrN3O2S and molecular weight 352.98 g/mol. IUPAC: (Z)-3-(3-bromo-4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.
Chemical Property Profile of C13H12BrN3O2S
Property Insights of C13H12BrN3O2S
The XLogP value of 3.40184 indicates that C13H12BrN3O2S is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 78.87 Ų falls within the moderate polarity range, balancing permeability and solubility for C13H12BrN3O2S. Following Lipinski's Rule of Five, C13H12BrN3O2S 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 C13H12BrN3O2S?
The CAS number of C13H12BrN3O2S is 585560-18-5.
What is the molecular formula of C13H12BrN3O2S?
The molecular formula of C13H12BrN3O2S is C13H12BrN3O2S.
What is the molecular weight of C13H12BrN3O2S?
The molecular weight of C13H12BrN3O2S is 352.98 g/mol.
Where can I buy C13H12BrN3O2S?
You can request a quote for C13H12BrN3O2S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C13H12BrN3O2S?
Yes, KEHONG BIO provides custom synthesis services for C13H12BrN3O2S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.