Acetonitrile, ((1-benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)thio)-
TL;DR: Acetonitrile, ((1-benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)thio)- (CAS 77952-79-5) is a chemical compound with molecular formula C13H12N4O2S and molecular weight 288.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanylacetonitrile
Also Known As: BAS 00322766, ACETONITRILE, ((1-BENZYL-2-METHYL-4-NITRO-1H-IMIDAZOL-5-YL)THIO)-, ((1-Benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)thio)acetonitrile, 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanylacetonitrile, [(1-benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]acetonitrile
| Molecular Formula | C13H12N4O2S |
|---|---|
| Molecular Weight | 288.07 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 113.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 288.06808 |
| Heavy Atoms | 20 |
| Complexity | 386.0 |
Chemical Identifiers
| CAS Number | 77952-79-5 |
|---|---|
| SMILES | CC1=NC(=C(N1CC2=CC=CC=C2)SCC#N)[N+](=O)[O-] |
| InChIKey | YUPALGLTKSVHKV-UHFFFAOYSA-N |
Product Overview
Acetonitrile, ((1-benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)thio)- (CAS 77952-79-5), with molecular formula C13H12N4O2S and molecular weight 288.07 g/mol. IUPAC: 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanylacetonitrile.
Chemical Property Profile of Acetonitrile, ((1-benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)thio)-
Property Insights of Acetonitrile, ((1-benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)thio)-
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Acetonitrile, ((1-benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)thio)-. The TPSA of 113.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Acetonitrile, ((1-benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)thio)-. Following Lipinski's Rule of Five, Acetonitrile, ((1-benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)thio)- has 0 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 Acetonitrile, ((1-benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)thio)-?
The CAS number of Acetonitrile, ((1-benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)thio)- is 77952-79-5.
What is the molecular formula of Acetonitrile, ((1-benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)thio)-?
The molecular formula of Acetonitrile, ((1-benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)thio)- is C13H12N4O2S.
What is the molecular weight of Acetonitrile, ((1-benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)thio)-?
The molecular weight of Acetonitrile, ((1-benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)thio)- is 288.07 g/mol.
Where can I buy Acetonitrile, ((1-benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)thio)-?
You can request a quote for Acetonitrile, ((1-benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)thio)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Acetonitrile, ((1-benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)thio)-?
Yes, KEHONG BIO provides custom synthesis services for Acetonitrile, ((1-benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)thio)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.