TL;DR: Acetamide, N-[4-(2-phenyldiazenyl)phenyl]-2-[(6,7,8,9-tetrahydro-5H-1,2,4-triazolo[4,3-a]azepin-3-yl)thio]- (CAS 1012592-24-3) is a chemical compound with molecular formula C21H22N6OS and molecular weight 406.1576 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
N-(4-phenyldiazenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
Also Known As: Acetamide, N-[4-(2-phenyldiazenyl)phenyl]-2-[(6,7,8,9-tetrahydro-5H-1,2,4-triazolo[4,3-a]azepin-3-yl)thio]-, N-(4-phenyldiazenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
| Molecular Formula | C21H22N6OS |
| Molecular Weight | 406.1576 g/mol |
| XLogP | 4.0 |
| Topological Polar Surface Area (TPSA) | 110.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 406.1576 Da |
| Heavy Atoms | 29 |
| Complexity | 547.0 |
| SMILES | C1CCC2=NN=C(N2CC1)SCC(=O)NC3=CC=C(C=C3)N=NC4=CC=CC=C4 |
| InChIKey | SCVCYGBUXVBXLM-UHFFFAOYSA-N |
The XLogP value of 4.0 indicates that Acetamide, N-[4-(2-phenyldiazenyl)phenyl]-2-[(6,7,8,9-tetrahydro-5H-1,2,4-triazolo[4,3-a]azepin-3-yl)thio]- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 110.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Acetamide, N-[4-(2-phenyldiazenyl)phenyl]-2-[(6,7,8,9-tetrahydro-5H-1,2,4-triazolo[4,3-a]azepin-3-yl)thio]-. Following Lipinski's Rule of Five, Acetamide, N-[4-(2-phenyldiazenyl)phenyl]-2-[(6,7,8,9-tetrahydro-5H-1,2,4-triazolo[4,3-a]azepin-3-yl)thio]- has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
The CAS number of Acetamide, N-[4-(2-phenyldiazenyl)phenyl]-2-[(6,7,8,9-tetrahydro-5H-1,2,4-triazolo[4,3-a]azepin-3-yl)thio]- is 1012592-24-3.
The molecular formula of Acetamide, N-[4-(2-phenyldiazenyl)phenyl]-2-[(6,7,8,9-tetrahydro-5H-1,2,4-triazolo[4,3-a]azepin-3-yl)thio]- is C21H22N6OS.
The molecular weight of Acetamide, N-[4-(2-phenyldiazenyl)phenyl]-2-[(6,7,8,9-tetrahydro-5H-1,2,4-triazolo[4,3-a]azepin-3-yl)thio]- is 406.1576 g/mol.
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