![3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one structure](/static/products/5531/5531-03-3.webp)
3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
TL;DR: 3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (CAS 5531-03-3) is a chemical compound with molecular formula C20H14N6OS2 and molecular weight 418.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
Also Known As: 3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one, 3-({[4-Phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,3-benzotriazin-4(3H)-one
| Molecular Formula | C20H14N6OS2 |
|---|---|
| Molecular Weight | 418.07 g/mol |
| LogP | 3.8505 |
| Topological Polar Surface Area | 78.49 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 418.06705 |
| Heavy Atoms | 29 |
| Complexity | 1328.3771 |
Chemical Identifiers
| CAS Number | 5531-03-3 |
|---|---|
| SMILES | C1=CC=C(C=C1)N2C(=NN=C2SCN3C(=O)C4=CC=CC=C4N=N3)C5=CC=CS5 |
Product Overview
3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (CAS 5531-03-3), with molecular formula C20H14N6OS2 and molecular weight 418.07 g/mol. IUPAC: 3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.
Chemical Property Profile of 3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
Property Insights of 3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
The XLogP value of 3.8505 indicates that 3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 78.49 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one. Following Lipinski's Rule of Five, 3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one has 0 hydrogen bond donor(s) and 7 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 3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The CAS number of 3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is 5531-03-3.
What is the molecular formula of 3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The molecular formula of 3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is C20H14N6OS2.
What is the molecular weight of 3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The molecular weight of 3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is 418.07 g/mol.
Where can I buy 3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
You can request a quote for 3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
Yes, KEHONG BIO provides custom synthesis services for 3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.