![3-[C-methyl-N-[[2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate structure](/static/products/5658/5658-87-7.webp)
3-[C-methyl-N-[[2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate
TL;DR: 3-[C-methyl-N-[[2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate (CAS 5658-87-7) is a chemical compound with molecular formula C27H27N5O5S and molecular weight 533.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[C-methyl-N-[[2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate
Also Known As: 3-[C-methyl-N-[[2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate, 3-{1-[2-({[4-Phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl}acetyl)hydrazinylidene]ethyl}phenolate
| Molecular Formula | C27H27N5O5S |
|---|---|
| Molecular Weight | 533.17 g/mol |
| LogP | 3.0853 |
| Topological Polar Surface Area | 124.77 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 10 |
| Exact Mass | 533.1733 |
| Heavy Atoms | 38 |
| Complexity | 1430.5012 |
Chemical Identifiers
| CAS Number | 5658-87-7 |
|---|---|
| SMILES | CC(=NNC(=O)CSC1=NNC(=[N+]1C2=CC=CC=C2)C3=CC(=C(C(=C3)OC)OC)OC)C4=CC(=CC=C4)[O-] |
Product Overview
3-[C-methyl-N-[[2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate (CAS 5658-87-7), with molecular formula C27H27N5O5S and molecular weight 533.17 g/mol. IUPAC: 3-[C-methyl-N-[[2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate.
Chemical Property Profile of 3-[C-methyl-N-[[2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate
Property Insights of 3-[C-methyl-N-[[2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate
The XLogP value of 3.0853 indicates that 3-[C-methyl-N-[[2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 124.77 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-[C-methyl-N-[[2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate. Following Lipinski's Rule of Five, 3-[C-methyl-N-[[2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate has 2 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-[C-methyl-N-[[2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate?
The CAS number of 3-[C-methyl-N-[[2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate is 5658-87-7.
What is the molecular formula of 3-[C-methyl-N-[[2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate?
The molecular formula of 3-[C-methyl-N-[[2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate is C27H27N5O5S.
What is the molecular weight of 3-[C-methyl-N-[[2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate?
The molecular weight of 3-[C-methyl-N-[[2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate is 533.17 g/mol.
Where can I buy 3-[C-methyl-N-[[2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate?
You can request a quote for 3-[C-methyl-N-[[2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-[C-methyl-N-[[2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate?
Yes, KEHONG BIO provides custom synthesis services for 3-[C-methyl-N-[[2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.