![N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide structure](/static/products/6944/694478-86-9.webp)
N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide
TL;DR: N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide (CAS 694478-86-9) is a chemical compound with molecular formula C21H21BrClN5O2S and molecular weight 521.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide
Also Known As: N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide, N-{[5-({2-[(2-bromo-4,5-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-chlorobenzamide
| Molecular Formula | C21H21BrClN5O2S |
|---|---|
| Molecular Weight | 521.03 g/mol |
| LogP | 4.50864 |
| Topological Polar Surface Area | 88.91 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 521.0288 |
| Heavy Atoms | 31 |
| Complexity | 1117.703 |
Chemical Identifiers
| CAS Number | 694478-86-9 |
|---|---|
| SMILES | CC1=CC(=C(C=C1C)Br)NC(=O)CSC2=NN=C(N2C)CNC(=O)C3=CC=C(C=C3)Cl |
Product Overview
N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide (CAS 694478-86-9), with molecular formula C21H21BrClN5O2S and molecular weight 521.03 g/mol. IUPAC: N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide.
Chemical Property Profile of N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide
Property Insights of N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide
The XLogP value of 4.50864 indicates that N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 88.91 Ų falls within the moderate polarity range, balancing permeability and solubility for N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide. Following Lipinski's Rule of Five, N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide has 2 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 N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide?
The CAS number of N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide is 694478-86-9.
What is the molecular formula of N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide?
The molecular formula of N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide is C21H21BrClN5O2S.
What is the molecular weight of N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide?
The molecular weight of N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide is 521.03 g/mol.
Where can I buy N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide?
You can request a quote for N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide?
Yes, KEHONG BIO provides custom synthesis services for N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.