1-((4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one
TL;DR: 1-((4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one (CAS 498546-99-9) is a chemical compound with molecular formula C21H22ClN3O2S and molecular weight 415.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
Also Known As: 1-((4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one, 1-((4-(4-CL-PH)-5-(4-MEO-PH)-4H-1,2,4-TRIAZOL-3-YL)THIO)-3,3-DIMETHYL-2-BUTANONE, 1-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one, 1-{[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-3,3-dimethylbutan-2-one
| Molecular Formula | C21H22ClN3O2S |
|---|---|
| Molecular Weight | 415.11 g/mol |
| LogP | 5.3036 |
| Topological Polar Surface Area | 57.01 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 415.11212 |
| Heavy Atoms | 28 |
| Complexity | 960.8109 |
Chemical Identifiers
| CAS Number | 498546-99-9 |
|---|---|
| SMILES | CC(C)(C)C(=O)CSC1=NN=C(N1C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)OC |
Product Overview
1-((4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one (CAS 498546-99-9), with molecular formula C21H22ClN3O2S and molecular weight 415.11 g/mol. IUPAC: 1-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one.
Chemical Property Profile of 1-((4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one
Property Insights of 1-((4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one
The XLogP value of 5.3036 indicates that 1-((4-(4-chlorophenyl)-5-(4-methoxyphenyl)-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. With a topological polar surface area (TPSA) of 57.01 Ų, 1-((4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-((4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1-((4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one?
The CAS number of 1-((4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one is 498546-99-9.
What is the molecular formula of 1-((4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one?
The molecular formula of 1-((4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one is C21H22ClN3O2S.
What is the molecular weight of 1-((4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one?
The molecular weight of 1-((4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one is 415.11 g/mol.
Where can I buy 1-((4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one?
You can request a quote for 1-((4-(4-chlorophenyl)-5-(4-methoxyphenyl)-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-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one?
Yes, KEHONG BIO provides custom synthesis services for 1-((4-(4-chlorophenyl)-5-(4-methoxyphenyl)-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.