4-Isopropyl-3-(methylthio)-1H-1,2,4-triazol-5(4H)-one
TL;DR: 4-Isopropyl-3-(methylthio)-1H-1,2,4-triazol-5(4H)-one (CAS 53159-32-3) is a chemical compound with molecular formula C6H11N3OS and molecular weight 173.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methylsulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
Also Known As: 4-Isopropyl-3-(methylthio)-1H-1,2,4-triazol-5(4H)-one, 3-methylsulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one, 3H-1,2,4-TRIAZOL-3-ONE, 2,4-DIHYDRO-4-(1-METHYLETHYL)-5-(METHYLTHIO)-, 3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-(1-methylethyl)-5-(methylthio)- (9CI)
| Molecular Formula | C6H11N3OS |
|---|---|
| Molecular Weight | 173.06 g/mol |
| LogP | 0.8742 |
| Topological Polar Surface Area | 50.68 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 173.06229 |
| Heavy Atoms | 11 |
| Complexity | 288.26266 |
Chemical Identifiers
| CAS Number | 53159-32-3 |
|---|---|
| SMILES | CC(C)N1C(=O)NN=C1SC |
Product Overview
4-Isopropyl-3-(methylthio)-1H-1,2,4-triazol-5(4H)-one (CAS 53159-32-3), with molecular formula C6H11N3OS and molecular weight 173.06 g/mol. IUPAC: 3-methylsulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
Chemical Property Profile of 4-Isopropyl-3-(methylthio)-1H-1,2,4-triazol-5(4H)-one
Property Insights of 4-Isopropyl-3-(methylthio)-1H-1,2,4-triazol-5(4H)-one
The XLogP value of 0.8742 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Isopropyl-3-(methylthio)-1H-1,2,4-triazol-5(4H)-one. With a topological polar surface area (TPSA) of 50.68 Ų, 4-Isopropyl-3-(methylthio)-1H-1,2,4-triazol-5(4H)-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Isopropyl-3-(methylthio)-1H-1,2,4-triazol-5(4H)-one has 1 hydrogen bond donor(s) and 3 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 4-Isopropyl-3-(methylthio)-1H-1,2,4-triazol-5(4H)-one?
The CAS number of 4-Isopropyl-3-(methylthio)-1H-1,2,4-triazol-5(4H)-one is 53159-32-3.
What is the molecular formula of 4-Isopropyl-3-(methylthio)-1H-1,2,4-triazol-5(4H)-one?
The molecular formula of 4-Isopropyl-3-(methylthio)-1H-1,2,4-triazol-5(4H)-one is C6H11N3OS.
What is the molecular weight of 4-Isopropyl-3-(methylthio)-1H-1,2,4-triazol-5(4H)-one?
The molecular weight of 4-Isopropyl-3-(methylthio)-1H-1,2,4-triazol-5(4H)-one is 173.06 g/mol.
Where can I buy 4-Isopropyl-3-(methylthio)-1H-1,2,4-triazol-5(4H)-one?
You can request a quote for 4-Isopropyl-3-(methylthio)-1H-1,2,4-triazol-5(4H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Isopropyl-3-(methylthio)-1H-1,2,4-triazol-5(4H)-one?
Yes, KEHONG BIO provides custom synthesis services for 4-Isopropyl-3-(methylthio)-1H-1,2,4-triazol-5(4H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.