C17H16BrN5S
TL;DR: C17H16BrN5S (CAS 613250-52-5) is a chemical compound with molecular formula C17H16BrN5S and molecular weight 401.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(E)-(3-bromophenyl)methylideneamino]-3-[4-(dimethylamino)phenyl]-1H-1,2,4-triazole-5-thione
Also Known As: (E)-4-((3-bromobenzylidene)amino)-5-(4-(dimethylamino)phenyl)-4H-1,2,4-triazole-3-thiol, 4-[(1E)-2-(3-bromophenyl)-1-azavinyl]-5-[4-(dimethylamino)phenyl]-1,2,4-triazo le-3-thiol, 4-{[(E)-(3-bromophenyl)methylidene]amino}-5-[4-(dimethylamino)phenyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione, 4-{[(E)-(3-bromophenyl)methylidene]amino}-5-[4-(dimethylamino)phenyl]-4H-1,2,4-triazole-3-thiol
| Molecular Formula | C17H16BrN5S |
|---|---|
| Molecular Weight | 401.03 g/mol |
| LogP | 4.31839 |
| Topological Polar Surface Area | 49.21 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 401.03098 |
| Heavy Atoms | 24 |
| Complexity | 924.654 |
Chemical Identifiers
| CAS Number | 613250-52-5 |
|---|---|
| SMILES | CN(C)C1=CC=C(C=C1)C2=NNC(=S)N2/N=C/C3=CC(=CC=C3)Br |
Product Overview
C17H16BrN5S (CAS 613250-52-5), with molecular formula C17H16BrN5S and molecular weight 401.03 g/mol. IUPAC: 4-[(E)-(3-bromophenyl)methylideneamino]-3-[4-(dimethylamino)phenyl]-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of C17H16BrN5S
Property Insights of C17H16BrN5S
The XLogP value of 4.31839 indicates that C17H16BrN5S is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 49.21 Ų, C17H16BrN5S exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, C17H16BrN5S has 1 hydrogen bond donor(s) and 4 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 C17H16BrN5S?
The CAS number of C17H16BrN5S is 613250-52-5.
What is the molecular formula of C17H16BrN5S?
The molecular formula of C17H16BrN5S is C17H16BrN5S.
What is the molecular weight of C17H16BrN5S?
The molecular weight of C17H16BrN5S is 401.03 g/mol.
Where can I buy C17H16BrN5S?
You can request a quote for C17H16BrN5S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C17H16BrN5S?
Yes, KEHONG BIO provides custom synthesis services for C17H16BrN5S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.