![1-{5-[(4-chlorophenyl)sulfanyl]-3-nitro-1H-1,2,4-triazol-1-yl}acetone structure](/static/products/7273/727386-85-8.webp)
1-{5-[(4-chlorophenyl)sulfanyl]-3-nitro-1H-1,2,4-triazol-1-yl}acetone
TL;DR: 1-{5-[(4-chlorophenyl)sulfanyl]-3-nitro-1H-1,2,4-triazol-1-yl}acetone (CAS 727386-85-8) is a chemical compound with molecular formula C11H9ClN4O3S and molecular weight 312.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[5-(4-chlorophenyl)sulfanyl-3-nitro-1,2,4-triazol-1-yl]propan-2-one
Also Known As: BAS 10852417, 1-{5-[(4-chlorophenyl)sulfanyl]-3-nitro-1H-1,2,4-triazol-1-yl}acetone, AP-853/43260899, 1-[5-(4-chlorophenyl)sulfanyl-3-nitro-1,2,4-triazol-1-yl]propan-2-one, 1-(5-((4-chlorophenyl)thio)-3-nitro-1H-1,2,4-triazol-1-yl)propan-2-one
| Molecular Formula | C11H9ClN4O3S |
|---|---|
| Molecular Weight | 312.01 g/mol |
| LogP | 2.5799 |
| Topological Polar Surface Area | 90.92 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 312.0084 |
| Heavy Atoms | 20 |
| Complexity | 656.18787 |
Chemical Identifiers
| CAS Number | 727386-85-8 |
|---|---|
| SMILES | CC(=O)CN1C(=NC(=N1)[N+](=O)[O-])SC2=CC=C(C=C2)Cl |
Product Overview
1-{5-[(4-chlorophenyl)sulfanyl]-3-nitro-1H-1,2,4-triazol-1-yl}acetone (CAS 727386-85-8), with molecular formula C11H9ClN4O3S and molecular weight 312.01 g/mol. IUPAC: 1-[5-(4-chlorophenyl)sulfanyl-3-nitro-1,2,4-triazol-1-yl]propan-2-one.
Chemical Property Profile of 1-{5-[(4-chlorophenyl)sulfanyl]-3-nitro-1H-1,2,4-triazol-1-yl}acetone
Property Insights of 1-{5-[(4-chlorophenyl)sulfanyl]-3-nitro-1H-1,2,4-triazol-1-yl}acetone
The XLogP value of 2.5799 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-{5-[(4-chlorophenyl)sulfanyl]-3-nitro-1H-1,2,4-triazol-1-yl}acetone. The TPSA of 90.92 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-{5-[(4-chlorophenyl)sulfanyl]-3-nitro-1H-1,2,4-triazol-1-yl}acetone. Following Lipinski's Rule of Five, 1-{5-[(4-chlorophenyl)sulfanyl]-3-nitro-1H-1,2,4-triazol-1-yl}acetone has 0 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 1-{5-[(4-chlorophenyl)sulfanyl]-3-nitro-1H-1,2,4-triazol-1-yl}acetone?
The CAS number of 1-{5-[(4-chlorophenyl)sulfanyl]-3-nitro-1H-1,2,4-triazol-1-yl}acetone is 727386-85-8.
What is the molecular formula of 1-{5-[(4-chlorophenyl)sulfanyl]-3-nitro-1H-1,2,4-triazol-1-yl}acetone?
The molecular formula of 1-{5-[(4-chlorophenyl)sulfanyl]-3-nitro-1H-1,2,4-triazol-1-yl}acetone is C11H9ClN4O3S.
What is the molecular weight of 1-{5-[(4-chlorophenyl)sulfanyl]-3-nitro-1H-1,2,4-triazol-1-yl}acetone?
The molecular weight of 1-{5-[(4-chlorophenyl)sulfanyl]-3-nitro-1H-1,2,4-triazol-1-yl}acetone is 312.01 g/mol.
Where can I buy 1-{5-[(4-chlorophenyl)sulfanyl]-3-nitro-1H-1,2,4-triazol-1-yl}acetone?
You can request a quote for 1-{5-[(4-chlorophenyl)sulfanyl]-3-nitro-1H-1,2,4-triazol-1-yl}acetone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-{5-[(4-chlorophenyl)sulfanyl]-3-nitro-1H-1,2,4-triazol-1-yl}acetone?
Yes, KEHONG BIO provides custom synthesis services for 1-{5-[(4-chlorophenyl)sulfanyl]-3-nitro-1H-1,2,4-triazol-1-yl}acetone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.