ChemDiv3_005324
TL;DR: ChemDiv3_005324 (CAS 438467-15-3) is a chemical compound with molecular formula C21H22N4OS and molecular weight 378.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
Also Known As: ChemDiv3_005324, IDI1_023234, BRD-K91810074-001-01-6, 2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone, 2-{[4-allyl-5-(4-toluidinomethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
| Molecular Formula | C21H22N4OS |
|---|---|
| Molecular Weight | 378.15 g/mol |
| LogP | 4.35962 |
| Topological Polar Surface Area | 59.81 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 9 |
| Exact Mass | 378.15143 |
| Heavy Atoms | 27 |
| Complexity | 903.69086 |
Chemical Identifiers
| CAS Number | 438467-15-3 |
|---|---|
| SMILES | CC1=CC=C(C=C1)NCC2=NN=C(N2CC=C)SCC(=O)C3=CC=CC=C3 |
Product Overview
ChemDiv3_005324 (CAS 438467-15-3), with molecular formula C21H22N4OS and molecular weight 378.15 g/mol. IUPAC: 2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
Chemical Property Profile of ChemDiv3_005324
Property Insights of ChemDiv3_005324
The XLogP value of 4.35962 indicates that ChemDiv3_005324 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.81 Ų, ChemDiv3_005324 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ChemDiv3_005324 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 ChemDiv3_005324?
The CAS number of ChemDiv3_005324 is 438467-15-3.
What is the molecular formula of ChemDiv3_005324?
The molecular formula of ChemDiv3_005324 is C21H22N4OS.
What is the molecular weight of ChemDiv3_005324?
The molecular weight of ChemDiv3_005324 is 378.15 g/mol.
Where can I buy ChemDiv3_005324?
You can request a quote for ChemDiv3_005324 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv3_005324?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv3_005324 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.