2-((4-allyl-5-(((3-chloro-2-methylphenyl)amino)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-phenylethanone
TL;DR: 2-((4-allyl-5-(((3-chloro-2-methylphenyl)amino)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-phenylethanone (CAS 538337-32-5) is a chemical compound with molecular formula C21H21ClN4OS and molecular weight 412.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[5-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
Also Known As: 2-((4-allyl-5-(((3-chloro-2-methylphenyl)amino)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-phenylethanone, F1252-1203, 2-({4-allyl-5-[(3-chloro-2-methylanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone, 2-((4-Allyl-5-((3-chloro-2-methylanilino)methyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-1-phenylethanone, 2-(5-{[(3-chloro-2-methylphenyl)amino]methyl}-4-prop-2-enyl(1,2,4-triazol-3-yl thio))-1-phenylethan-1-one
| Molecular Formula | C21H21ClN4OS |
|---|---|
| Molecular Weight | 412.11 g/mol |
| LogP | 5.01302 |
| Topological Polar Surface Area | 59.81 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 9 |
| Exact Mass | 412.11246 |
| Heavy Atoms | 28 |
| Complexity | 971.7919 |
Chemical Identifiers
| CAS Number | 538337-32-5 |
|---|---|
| SMILES | CC1=C(C=CC=C1Cl)NCC2=NN=C(N2CC=C)SCC(=O)C3=CC=CC=C3 |
Product Overview
2-((4-allyl-5-(((3-chloro-2-methylphenyl)amino)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-phenylethanone (CAS 538337-32-5), with molecular formula C21H21ClN4OS and molecular weight 412.11 g/mol. IUPAC: 2-[[5-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
Chemical Property Profile of 2-((4-allyl-5-(((3-chloro-2-methylphenyl)amino)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-phenylethanone
Property Insights of 2-((4-allyl-5-(((3-chloro-2-methylphenyl)amino)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-phenylethanone
The XLogP value of 5.01302 indicates that 2-((4-allyl-5-(((3-chloro-2-methylphenyl)amino)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-phenylethanone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.81 Ų, 2-((4-allyl-5-(((3-chloro-2-methylphenyl)amino)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-phenylethanone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-((4-allyl-5-(((3-chloro-2-methylphenyl)amino)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-phenylethanone has 1 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 2-((4-allyl-5-(((3-chloro-2-methylphenyl)amino)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-phenylethanone?
The CAS number of 2-((4-allyl-5-(((3-chloro-2-methylphenyl)amino)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-phenylethanone is 538337-32-5.
What is the molecular formula of 2-((4-allyl-5-(((3-chloro-2-methylphenyl)amino)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-phenylethanone?
The molecular formula of 2-((4-allyl-5-(((3-chloro-2-methylphenyl)amino)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-phenylethanone is C21H21ClN4OS.
What is the molecular weight of 2-((4-allyl-5-(((3-chloro-2-methylphenyl)amino)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-phenylethanone?
The molecular weight of 2-((4-allyl-5-(((3-chloro-2-methylphenyl)amino)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-phenylethanone is 412.11 g/mol.
Where can I buy 2-((4-allyl-5-(((3-chloro-2-methylphenyl)amino)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-phenylethanone?
You can request a quote for 2-((4-allyl-5-(((3-chloro-2-methylphenyl)amino)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-phenylethanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((4-allyl-5-(((3-chloro-2-methylphenyl)amino)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-phenylethanone?
Yes, KEHONG BIO provides custom synthesis services for 2-((4-allyl-5-(((3-chloro-2-methylphenyl)amino)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-phenylethanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.