![5-[2-(3-chlorophenoxy)phenyl]-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione structure](/static/products/1005/1005039-85-9.webp)
5-[2-(3-chlorophenoxy)phenyl]-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione
TL;DR: 5-[2-(3-chlorophenoxy)phenyl]-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione (CAS 1005039-85-9) is a chemical compound with molecular formula C29H25ClN4O3 and molecular weight 512.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-[2-(3-chlorophenoxy)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione
Also Known As: 5-[2-(3-chlorophenoxy)phenyl]-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione, 5-[2-(3-chlorophenoxy)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione, 5-[2-(3-chlorophenoxy)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(1H-1,2,4-triazol-1-yl)cyclohexane-1,3-dione, 1,3-Cyclohexanedione, 5-[2-(3-chlorophenoxy)phenyl]-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-
| Molecular Formula | C29H25ClN4O3 |
|---|---|
| Molecular Weight | 512.16 g/mol |
| LogP | 5.0938 |
| Topological Polar Surface Area | 86.11 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 512.1615 |
| Heavy Atoms | 37 |
| Complexity | 1455.0593 |
Chemical Identifiers
| CAS Number | 1005039-85-9 |
|---|---|
| SMILES | C1CNC(C2=CC=CC=C21)C3C(=O)CC(C(C3=O)N4C=NC=N4)C5=CC=CC=C5OC6=CC(=CC=C6)Cl |
Product Overview
5-[2-(3-chlorophenoxy)phenyl]-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione (CAS 1005039-85-9), with molecular formula C29H25ClN4O3 and molecular weight 512.16 g/mol. IUPAC: 5-[2-(3-chlorophenoxy)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione.
Chemical Property Profile of 5-[2-(3-chlorophenoxy)phenyl]-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione
Property Insights of 5-[2-(3-chlorophenoxy)phenyl]-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione
The XLogP value of 5.0938 indicates that 5-[2-(3-chlorophenoxy)phenyl]-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 86.11 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-[2-(3-chlorophenoxy)phenyl]-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione. Following Lipinski's Rule of Five, 5-[2-(3-chlorophenoxy)phenyl]-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 5-[2-(3-chlorophenoxy)phenyl]-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione?
The CAS number of 5-[2-(3-chlorophenoxy)phenyl]-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione is 1005039-85-9.
What is the molecular formula of 5-[2-(3-chlorophenoxy)phenyl]-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione?
The molecular formula of 5-[2-(3-chlorophenoxy)phenyl]-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione is C29H25ClN4O3.
What is the molecular weight of 5-[2-(3-chlorophenoxy)phenyl]-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione?
The molecular weight of 5-[2-(3-chlorophenoxy)phenyl]-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione is 512.16 g/mol.
Where can I buy 5-[2-(3-chlorophenoxy)phenyl]-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione?
You can request a quote for 5-[2-(3-chlorophenoxy)phenyl]-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-[2-(3-chlorophenoxy)phenyl]-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione?
Yes, KEHONG BIO provides custom synthesis services for 5-[2-(3-chlorophenoxy)phenyl]-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.