2-((3-Mercapto-4-phenyl-1,2,4-triazol-5-yl)methylamino)-5-nitrobenzophenone
TL;DR: 2-((3-Mercapto-4-phenyl-1,2,4-triazol-5-yl)methylamino)-5-nitrobenzophenone (CAS 111070-79-2) is a chemical compound with molecular formula C22H17N5O3S and molecular weight 431.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[5-nitro-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]phenyl]-phenylmethanone
Also Known As: 2-((3-Mercapto-4-phenyl-1,2,4-triazol-5-yl)methylamino)-5-nitrobenzophenone, Methanone, (2-(((4,5-dihydro-4-phenyl-5-thioxo-1H-1,2,4-triazol-3-yl)methyl)amino)-5-nitrophenyl)phenyl-, [5-nitro-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]phenyl]-phenylmethanone, [5-nitro-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamin o]phenyl]-phenyl-methanone, (5-Nitro-2-{[(4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]amino}phenyl)(phenyl)methanone
| Molecular Formula | C22H17N5O3S |
|---|---|
| Molecular Weight | 431.11 g/mol |
| LogP | 4.68119 |
| Topological Polar Surface Area | 105.85 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 431.10522 |
| Heavy Atoms | 31 |
| Complexity | 1299.7383 |
Chemical Identifiers
| CAS Number | 111070-79-2 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NCC3=NNC(=S)N3C4=CC=CC=C4 |
Product Overview
2-((3-Mercapto-4-phenyl-1,2,4-triazol-5-yl)methylamino)-5-nitrobenzophenone (CAS 111070-79-2), with molecular formula C22H17N5O3S and molecular weight 431.11 g/mol. IUPAC: [5-nitro-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]phenyl]-phenylmethanone.
Chemical Property Profile of 2-((3-Mercapto-4-phenyl-1,2,4-triazol-5-yl)methylamino)-5-nitrobenzophenone
Property Insights of 2-((3-Mercapto-4-phenyl-1,2,4-triazol-5-yl)methylamino)-5-nitrobenzophenone
The XLogP value of 4.68119 indicates that 2-((3-Mercapto-4-phenyl-1,2,4-triazol-5-yl)methylamino)-5-nitrobenzophenone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 105.85 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-((3-Mercapto-4-phenyl-1,2,4-triazol-5-yl)methylamino)-5-nitrobenzophenone. Following Lipinski's Rule of Five, 2-((3-Mercapto-4-phenyl-1,2,4-triazol-5-yl)methylamino)-5-nitrobenzophenone has 2 hydrogen bond donor(s) and 6 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-((3-Mercapto-4-phenyl-1,2,4-triazol-5-yl)methylamino)-5-nitrobenzophenone?
The CAS number of 2-((3-Mercapto-4-phenyl-1,2,4-triazol-5-yl)methylamino)-5-nitrobenzophenone is 111070-79-2.
What is the molecular formula of 2-((3-Mercapto-4-phenyl-1,2,4-triazol-5-yl)methylamino)-5-nitrobenzophenone?
The molecular formula of 2-((3-Mercapto-4-phenyl-1,2,4-triazol-5-yl)methylamino)-5-nitrobenzophenone is C22H17N5O3S.
What is the molecular weight of 2-((3-Mercapto-4-phenyl-1,2,4-triazol-5-yl)methylamino)-5-nitrobenzophenone?
The molecular weight of 2-((3-Mercapto-4-phenyl-1,2,4-triazol-5-yl)methylamino)-5-nitrobenzophenone is 431.11 g/mol.
Where can I buy 2-((3-Mercapto-4-phenyl-1,2,4-triazol-5-yl)methylamino)-5-nitrobenzophenone?
You can request a quote for 2-((3-Mercapto-4-phenyl-1,2,4-triazol-5-yl)methylamino)-5-nitrobenzophenone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((3-Mercapto-4-phenyl-1,2,4-triazol-5-yl)methylamino)-5-nitrobenzophenone?
Yes, KEHONG BIO provides custom synthesis services for 2-((3-Mercapto-4-phenyl-1,2,4-triazol-5-yl)methylamino)-5-nitrobenzophenone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.