C18H14ClN9O2S
TL;DR: C18H14ClN9O2S (CAS 849034-80-6) is a chemical compound with molecular formula C18H14ClN9O2S and molecular weight 455.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(E)-pyridin-3-ylmethylideneamino]triazole-4-carboxamide
Also Known As: (E)-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(((4-chlorophenyl)thio)methyl)-N'-(pyridin-3-ylmethylene)-1H-1,2,3-triazole-4-carbohydrazide, 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(4-chlorophenyl)sulfanyl]methyl}-N'-[(E)-pyridin-3-ylmethylidene]-1H-1,2,3-triazole-4-carbohydrazide
| Molecular Formula | C18H14ClN9O2S |
|---|---|
| Molecular Weight | 455.07 g/mol |
| LogP | 2.3371 |
| Topological Polar Surface Area | 150.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 7 |
| Exact Mass | 455.06796 |
| Heavy Atoms | 31 |
| Complexity | 1208.5157 |
Chemical Identifiers
| CAS Number | 849034-80-6 |
|---|---|
| SMILES | C1=CC(=CN=C1)/C=N/NC(=O)C2=C(N(N=N2)C3=NON=C3N)CSC4=CC=C(C=C4)Cl |
Product Overview
C18H14ClN9O2S (CAS 849034-80-6), with molecular formula C18H14ClN9O2S and molecular weight 455.07 g/mol. IUPAC: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(E)-pyridin-3-ylmethylideneamino]triazole-4-carboxamide.
Chemical Property Profile of C18H14ClN9O2S
Property Insights of C18H14ClN9O2S
The XLogP value of 2.3371 suggests moderate lipophilicity, balancing water solubility and membrane permeability for C18H14ClN9O2S. The TPSA of 150.0 Ų indicates high polarity, suggesting C18H14ClN9O2S may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, C18H14ClN9O2S has 2 hydrogen bond donor(s) and 10 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 C18H14ClN9O2S?
The CAS number of C18H14ClN9O2S is 849034-80-6.
What is the molecular formula of C18H14ClN9O2S?
The molecular formula of C18H14ClN9O2S is C18H14ClN9O2S.
What is the molecular weight of C18H14ClN9O2S?
The molecular weight of C18H14ClN9O2S is 455.07 g/mol.
Where can I buy C18H14ClN9O2S?
You can request a quote for C18H14ClN9O2S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C18H14ClN9O2S?
Yes, KEHONG BIO provides custom synthesis services for C18H14ClN9O2S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.