![3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione structure](/static/products/1005/1005591-56-9.webp)
3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione
TL;DR: 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione (CAS 1005591-56-9) is a chemical compound with molecular formula C21H27N7O3S and molecular weight 457.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione
Also Known As: 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione, 5-{3-[(3,5-DIMETHYL-4-NITRO-1H-PYRAZOL-1-YL)METHYL]PHENYL}-4-(3-MORPHOLINOPROPYL)-4H-1,2,4-TRIAZOL-3-YLHYDROSULFIDE, 5-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-4-[3-(morpholin-4-yl)propyl]-4H-1,2,4-triazole-3-thiol
| Molecular Formula | C21H27N7O3S |
|---|---|
| Molecular Weight | 457.19 g/mol |
| LogP | 3.09983 |
| Topological Polar Surface Area | 107.04 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Exact Mass | 457.1896 |
| Heavy Atoms | 32 |
| Complexity | 1160.5977 |
Chemical Identifiers
| CAS Number | 1005591-56-9 |
|---|---|
| SMILES | CC1=C(C(=NN1CC2=CC(=CC=C2)C3=NNC(=S)N3CCCN4CCOCC4)C)[N+](=O)[O-] |
Product Overview
3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione (CAS 1005591-56-9), with molecular formula C21H27N7O3S and molecular weight 457.19 g/mol. IUPAC: 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione
Property Insights of 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione
The XLogP value of 3.09983 indicates that 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 107.04 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione. Following Lipinski's Rule of Five, 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione has 1 hydrogen bond donor(s) and 7 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 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione?
The CAS number of 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione is 1005591-56-9.
What is the molecular formula of 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione?
The molecular formula of 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione is C21H27N7O3S.
What is the molecular weight of 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione?
The molecular weight of 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione is 457.19 g/mol.
Where can I buy 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione?
You can request a quote for 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione?
Yes, KEHONG BIO provides custom synthesis services for 3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.