![2-({4-allyl-5-[(4-iodoanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone structure](/static/products/4452/445287-67-2.webp)
2-({4-allyl-5-[(4-iodoanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone
TL;DR: 2-({4-allyl-5-[(4-iodoanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone (CAS 445287-67-2) is a chemical compound with molecular formula C20H19IN4OS and molecular weight 490.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
Also Known As: 2-({4-allyl-5-[(4-iodoanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone, 2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone, 2-({4-ALLYL-5-[(4-IODOANILINO)METHYL]-4H-1,2,4-TRIAZOL-3-YL}SULFANYL)-1-PHENYL-1-ETHANONE, 2-{[5-{[(4-iodophenyl)amino]methyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
| Molecular Formula | C20H19IN4OS |
|---|---|
| Molecular Weight | 490.03 g/mol |
| LogP | 4.6558 |
| Topological Polar Surface Area | 59.81 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 9 |
| Exact Mass | 490.03244 |
| Heavy Atoms | 27 |
| Complexity | 909.49097 |
Chemical Identifiers
| CAS Number | 445287-67-2 |
|---|---|
| SMILES | C=CCN1C(=NN=C1SCC(=O)C2=CC=CC=C2)CNC3=CC=C(C=C3)I |
Product Overview
2-({4-allyl-5-[(4-iodoanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone (CAS 445287-67-2), with molecular formula C20H19IN4OS and molecular weight 490.03 g/mol. IUPAC: 2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
Chemical Property Profile of 2-({4-allyl-5-[(4-iodoanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone
Property Insights of 2-({4-allyl-5-[(4-iodoanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone
The XLogP value of 4.6558 indicates that 2-({4-allyl-5-[(4-iodoanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-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-[(4-iodoanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-({4-allyl-5-[(4-iodoanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone has 1 hydrogen bond donor(s) and 5 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 2-({4-allyl-5-[(4-iodoanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone?
The CAS number of 2-({4-allyl-5-[(4-iodoanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone is 445287-67-2.
What is the molecular formula of 2-({4-allyl-5-[(4-iodoanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone?
The molecular formula of 2-({4-allyl-5-[(4-iodoanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone is C20H19IN4OS.
What is the molecular weight of 2-({4-allyl-5-[(4-iodoanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone?
The molecular weight of 2-({4-allyl-5-[(4-iodoanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone is 490.03 g/mol.
Where can I buy 2-({4-allyl-5-[(4-iodoanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone?
You can request a quote for 2-({4-allyl-5-[(4-iodoanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-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-[(4-iodoanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone?
Yes, KEHONG BIO provides custom synthesis services for 2-({4-allyl-5-[(4-iodoanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.