C18H13Cl3N6S
TL;DR: C18H13Cl3N6S (CAS 1039012-13-9) is a chemical compound with molecular formula C18H13Cl3N6S and molecular weight 450.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
Also Known As: 3-(3-(4-chlorophenyl)-1H-pyrazol-5-yl)-5-((2,6-dichlorobenzyl)thio)-4H-1,2,4-triazol-4-amine, 3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine, 3-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-5-[(2,6-dichlorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine, 5-[(2,6-dichlorophenyl)methylthio]-3-[3-(4-chlorophenyl)pyrazol-5-yl]-1,2,4-tr iazole-4-ylamine, C18H13Cl3N6S
| Molecular Formula | C18H13Cl3N6S |
|---|---|
| Molecular Weight | 450.00 g/mol |
| LogP | 5.3015 |
| Topological Polar Surface Area | 85.41 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 449.9988 |
| Heavy Atoms | 28 |
| Complexity | 1102.5638 |
Chemical Identifiers
| CAS Number | 1039012-13-9 |
|---|---|
| SMILES | C1=CC(=C(C(=C1)Cl)CSC2=NN=C(N2N)C3=CC(=NN3)C4=CC=C(C=C4)Cl)Cl |
Product Overview
C18H13Cl3N6S (CAS 1039012-13-9), with molecular formula C18H13Cl3N6S and molecular weight 450.00 g/mol. IUPAC: 3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
Chemical Property Profile of C18H13Cl3N6S
Property Insights of C18H13Cl3N6S
The XLogP value of 5.3015 indicates that C18H13Cl3N6S is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 85.41 Ų falls within the moderate polarity range, balancing permeability and solubility for C18H13Cl3N6S. Following Lipinski's Rule of Five, C18H13Cl3N6S has 2 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of C18H13Cl3N6S?
The CAS number of C18H13Cl3N6S is 1039012-13-9.
What is the molecular formula of C18H13Cl3N6S?
The molecular formula of C18H13Cl3N6S is C18H13Cl3N6S.
What is the molecular weight of C18H13Cl3N6S?
The molecular weight of C18H13Cl3N6S is 450.00 g/mol.
Where can I buy C18H13Cl3N6S?
You can request a quote for C18H13Cl3N6S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C18H13Cl3N6S?
Yes, KEHONG BIO provides custom synthesis services for C18H13Cl3N6S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.