![{[12-(cyanomethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-9-yl]sulfanyl}acetonitrile structure](/static/products/848/848064-59-5.png)
{[12-(cyanomethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-9-yl]sulfanyl}acetonitrile
TL;DR: {[12-(cyanomethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-9-yl]sulfanyl}acetonitrile (CAS 848064-59-5) is a chemical compound with molecular formula C21H18N6OS and molecular weight 402.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[13-(cyanomethylsulfanyl)-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclopentane]-17-yl]acetonitrile
Also Known As: {[12-(cyanomethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-9-yl]sulfanyl}acetonitrile, 2-((12-(cyanomethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-9-yl)thio)acetonitrile
| Molecular Formula | C21H18N6OS |
|---|---|
| Molecular Weight | 402.13 g/mol |
| LogP | 3.06516 |
| Topological Polar Surface Area | 99.77 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 402.12628 |
| Heavy Atoms | 29 |
| Complexity | 1269.2792 |
Chemical Identifiers
| CAS Number | 848064-59-5 |
|---|---|
| SMILES | C1CCC2(C1)CC3=CC=CC=C3C4=C2C(=O)N5C(=NN=C5SCC#N)N4CC#N |
Product Overview
{[12-(cyanomethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-9-yl]sulfanyl}acetonitrile (CAS 848064-59-5), with molecular formula C21H18N6OS and molecular weight 402.13 g/mol. IUPAC: 2-[13-(cyanomethylsulfanyl)-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclopentane]-17-yl]acetonitrile.
Chemical Property Profile of {[12-(cyanomethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-9-yl]sulfanyl}acetonitrile
Property Insights of {[12-(cyanomethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-9-yl]sulfanyl}acetonitrile
The XLogP value of 3.06516 indicates that {[12-(cyanomethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-9-yl]sulfanyl}acetonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 99.77 Ų falls within the moderate polarity range, balancing permeability and solubility for {[12-(cyanomethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-9-yl]sulfanyl}acetonitrile. Following Lipinski's Rule of Five, {[12-(cyanomethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-9-yl]sulfanyl}acetonitrile 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 {[12-(cyanomethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-9-yl]sulfanyl}acetonitrile?
The CAS number of {[12-(cyanomethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-9-yl]sulfanyl}acetonitrile is 848064-59-5.
What is the molecular formula of {[12-(cyanomethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-9-yl]sulfanyl}acetonitrile?
The molecular formula of {[12-(cyanomethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-9-yl]sulfanyl}acetonitrile is C21H18N6OS.
What is the molecular weight of {[12-(cyanomethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-9-yl]sulfanyl}acetonitrile?
The molecular weight of {[12-(cyanomethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-9-yl]sulfanyl}acetonitrile is 402.13 g/mol.
Where can I buy {[12-(cyanomethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-9-yl]sulfanyl}acetonitrile?
You can request a quote for {[12-(cyanomethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-9-yl]sulfanyl}acetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for {[12-(cyanomethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-9-yl]sulfanyl}acetonitrile?
Yes, KEHONG BIO provides custom synthesis services for {[12-(cyanomethyl)-7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-9-yl]sulfanyl}acetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.