1-((4-(furan-2-ylmethyl)-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one
TL;DR: 1-((4-(furan-2-ylmethyl)-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one (CAS 848924-28-7) is a chemical compound with molecular formula C21H25N3O3S and molecular weight 399.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
Also Known As: 1-((4-(furan-2-ylmethyl)-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one, 1-({4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-3,3-dimethylbutan-2-one, 1-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one, 1-{4-(2-furylmethyl)-5-[(4-methylphenoxy)methyl](1,2,4-triazol-3-ylthio)}-3,3- dimethylbutan-2-one
| Molecular Formula | C21H25N3O3S |
|---|---|
| Molecular Weight | 399.16 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 95.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 9 |
| Exact Mass | 399.16165 |
| Heavy Atoms | 28 |
| Complexity | 506.0 |
Chemical Identifiers
| CAS Number | 848924-28-7 |
|---|---|
| SMILES | CC1=CC=C(C=C1)OCC2=NN=C(N2CC3=CC=CO3)SCC(=O)C(C)(C)C |
| InChIKey | IEQFVNQWKDXKQU-UHFFFAOYSA-N |
Product Overview
1-((4-(furan-2-ylmethyl)-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one (CAS 848924-28-7), with molecular formula C21H25N3O3S and molecular weight 399.16 g/mol. IUPAC: 1-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one.
Chemical Property Profile of 1-((4-(furan-2-ylmethyl)-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one
Property Insights of 1-((4-(furan-2-ylmethyl)-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one
The XLogP value of 4.0 indicates that 1-((4-(furan-2-ylmethyl)-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 95.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-((4-(furan-2-ylmethyl)-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one. Following Lipinski's Rule of Five, 1-((4-(furan-2-ylmethyl)-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one has 0 hydrogen bond donor(s) and 6 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 1-((4-(furan-2-ylmethyl)-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one?
The CAS number of 1-((4-(furan-2-ylmethyl)-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one is 848924-28-7.
What is the molecular formula of 1-((4-(furan-2-ylmethyl)-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one?
The molecular formula of 1-((4-(furan-2-ylmethyl)-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one is C21H25N3O3S.
What is the molecular weight of 1-((4-(furan-2-ylmethyl)-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one?
The molecular weight of 1-((4-(furan-2-ylmethyl)-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one is 399.16 g/mol.
Where can I buy 1-((4-(furan-2-ylmethyl)-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one?
You can request a quote for 1-((4-(furan-2-ylmethyl)-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-((4-(furan-2-ylmethyl)-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one?
Yes, KEHONG BIO provides custom synthesis services for 1-((4-(furan-2-ylmethyl)-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.