6-(3,4-dimethoxybenzyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
TL;DR: 6-(3,4-dimethoxybenzyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one (CAS 88614-84-0) is a chemical compound with molecular formula C12H13N3O3S and molecular weight 279.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
Also Known As: 6-(3,4-dimethoxybenzyl)-3-sulfanyl-1,2,4-triazin-5-ol, 6-(3,4-dimethoxybenzyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one, 6-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
| Molecular Formula | C12H13N3O3S |
|---|---|
| Molecular Weight | 279.07 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 104.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 279.06775 |
| Heavy Atoms | 19 |
| Complexity | 400.0 |
Chemical Identifiers
| CAS Number | 88614-84-0 |
|---|---|
| SMILES | COC1=C(C=C(C=C1)CC2=NNC(=S)NC2=O)OC |
| InChIKey | GPDRWOLGGUTHNC-UHFFFAOYSA-N |
Product Overview
6-(3,4-dimethoxybenzyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one (CAS 88614-84-0), with molecular formula C12H13N3O3S and molecular weight 279.07 g/mol. IUPAC: 6-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
Chemical Property Profile of 6-(3,4-dimethoxybenzyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
Property Insights of 6-(3,4-dimethoxybenzyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 6-(3,4-dimethoxybenzyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one. The TPSA of 104.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 6-(3,4-dimethoxybenzyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one. Following Lipinski's Rule of Five, 6-(3,4-dimethoxybenzyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one has 2 hydrogen bond donor(s) and 5 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 6-(3,4-dimethoxybenzyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one?
The CAS number of 6-(3,4-dimethoxybenzyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one is 88614-84-0.
What is the molecular formula of 6-(3,4-dimethoxybenzyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one?
The molecular formula of 6-(3,4-dimethoxybenzyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one is C12H13N3O3S.
What is the molecular weight of 6-(3,4-dimethoxybenzyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one?
The molecular weight of 6-(3,4-dimethoxybenzyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one is 279.07 g/mol.
Where can I buy 6-(3,4-dimethoxybenzyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one?
You can request a quote for 6-(3,4-dimethoxybenzyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6-(3,4-dimethoxybenzyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one?
Yes, KEHONG BIO provides custom synthesis services for 6-(3,4-dimethoxybenzyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.