NCI60_040512
TL;DR: NCI60_040512 (CAS 235099-66-8) is a chemical compound with molecular formula C20H19ClN4OS and molecular weight 398.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(4-chlorophenyl)methylideneamino]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1H-1,2,4-triazole-5-thione
Also Known As: NCI60_040512, 4-[[(4-Chlorophenyl)methylene]amino]-2,4-dihydro-5-[[(5,6,7,8-tetrahydro-2-naphthalenyl)oxy]methyl]-3H-1,2,4-triazole-3-thione, 4-[(4-chlorophenyl)methylideneamino]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1H-1,2,4-triazole-5-thione
| Molecular Formula | C20H19ClN4OS |
|---|---|
| Molecular Weight | 398.10 g/mol |
| LogP | 4.93409 |
| Topological Polar Surface Area | 55.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 398.0968 |
| Heavy Atoms | 27 |
| Complexity | 1023.2061 |
Chemical Identifiers
| CAS Number | 235099-66-8 |
|---|---|
| SMILES | C1CCC2=C(C1)C=CC(=C2)OCC3=NNC(=S)N3N=CC4=CC=C(C=C4)Cl |
Product Overview
NCI60_040512 (CAS 235099-66-8), with molecular formula C20H19ClN4OS and molecular weight 398.10 g/mol. IUPAC: 4-[(4-chlorophenyl)methylideneamino]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of NCI60_040512
Property Insights of NCI60_040512
The XLogP value of 4.93409 indicates that NCI60_040512 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 55.2 Ų, NCI60_040512 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, NCI60_040512 has 1 hydrogen bond donor(s) and 4 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 NCI60_040512?
The CAS number of NCI60_040512 is 235099-66-8.
What is the molecular formula of NCI60_040512?
The molecular formula of NCI60_040512 is C20H19ClN4OS.
What is the molecular weight of NCI60_040512?
The molecular weight of NCI60_040512 is 398.10 g/mol.
Where can I buy NCI60_040512?
You can request a quote for NCI60_040512 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NCI60_040512?
Yes, KEHONG BIO provides custom synthesis services for NCI60_040512 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.