BAS 00331303
TL;DR: BAS 00331303 (CAS 331002-99-4) is a chemical compound with molecular formula C21H21BrN4OS and molecular weight 456.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
Also Known As: BAS 00331303, 2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide, 2-{[4-allyl-5-(3-bromophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-ethylphenyl)acetamide, 2-((4-allyl-5-(3-bromophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-ethylphenyl)acetamide, 2-{[5-(3-bromophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-ethylphenyl)acetamide
| Molecular Formula | C21H21BrN4OS |
|---|---|
| Molecular Weight | 456.06 g/mol |
| LogP | 5.1868 |
| Topological Polar Surface Area | 59.81 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Exact Mass | 456.06195 |
| Heavy Atoms | 28 |
| Complexity | 968.7919 |
Chemical Identifiers
| CAS Number | 331002-99-4 |
|---|---|
| SMILES | CCC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC(=CC=C3)Br |
Product Overview
BAS 00331303 (CAS 331002-99-4), with molecular formula C21H21BrN4OS and molecular weight 456.06 g/mol. IUPAC: 2-[[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.
Chemical Property Profile of BAS 00331303
Property Insights of BAS 00331303
The XLogP value of 5.1868 indicates that BAS 00331303 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.81 Ų, BAS 00331303 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, BAS 00331303 has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of BAS 00331303?
The CAS number of BAS 00331303 is 331002-99-4.
What is the molecular formula of BAS 00331303?
The molecular formula of BAS 00331303 is C21H21BrN4OS.
What is the molecular weight of BAS 00331303?
The molecular weight of BAS 00331303 is 456.06 g/mol.
Where can I buy BAS 00331303?
You can request a quote for BAS 00331303 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 00331303?
Yes, KEHONG BIO provides custom synthesis services for BAS 00331303 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.