![1-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulene-2-carbothioamide structure](/static/products/540/540775-91-5.png)
1-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulene-2-carbothioamide
TL;DR: 1-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulene-2-carbothioamide (CAS 540775-91-5) is a chemical compound with molecular formula C29H25ClN4OS and molecular weight 512.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-(4-chlorophenyl)-N-(4-methoxyphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
Also Known As: 1-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulene-2-carbothioamide, 4-(4-chlorophenyl)-N-(4-methoxyphenyl)-1-phenyl-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide
| Molecular Formula | C29H25ClN4OS |
|---|---|
| Molecular Weight | 512.14 g/mol |
| LogP | 7.2557 |
| Topological Polar Surface Area | 43.49 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 512.14374 |
| Heavy Atoms | 36 |
| Complexity | 1553.6875 |
Chemical Identifiers
| CAS Number | 540775-91-5 |
|---|---|
| SMILES | COC1=CC=C(C=C1)NC(=S)C2=C(C3=C4N2N=C(N4CCCC3)C5=CC=CC=C5)C6=CC=C(C=C6)Cl |
Product Overview
1-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulene-2-carbothioamide (CAS 540775-91-5), with molecular formula C29H25ClN4OS and molecular weight 512.14 g/mol. IUPAC: 6-(4-chlorophenyl)-N-(4-methoxyphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.
Chemical Property Profile of 1-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulene-2-carbothioamide
Property Insights of 1-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulene-2-carbothioamide
The XLogP value of 7.2557 indicates that 1-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulene-2-carbothioamide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 43.49 Ų, 1-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulene-2-carbothioamide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulene-2-carbothioamide has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulene-2-carbothioamide?
The CAS number of 1-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulene-2-carbothioamide is 540775-91-5.
What is the molecular formula of 1-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulene-2-carbothioamide?
The molecular formula of 1-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulene-2-carbothioamide is C29H25ClN4OS.
What is the molecular weight of 1-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulene-2-carbothioamide?
The molecular weight of 1-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulene-2-carbothioamide is 512.14 g/mol.
Where can I buy 1-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulene-2-carbothioamide?
You can request a quote for 1-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulene-2-carbothioamide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulene-2-carbothioamide?
Yes, KEHONG BIO provides custom synthesis services for 1-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulene-2-carbothioamide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.