2-[4-amino-3-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[(Z)-[3-benzyl-4-(4-chlorophenyl)-1,3-oxazol-2-ylidene]amino]acetamide

C27H23Cl2N7O3 — CID 23660921

About 2-[4-amino-3-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[(Z)-[3-benzyl-4-(4-chlorophenyl)-1,3-oxazol-2-ylidene]amino]acetamide

2-[4-amino-3-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[(Z)-[3-benzyl-4-(4-chlorophenyl)-1,3-oxazol-2-ylidene]amino]acetamide (PubChem CID 23660921) has the molecular formula C27H23Cl2N7O3 and a molecular weight of 564.43 g/mol. Its IUPAC name is 2-[4-amino-3-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[(Z)-[3-benzyl-4-(4-chlorophenyl)-1,3-oxazol-2-ylidene]amino]acetamide.

Molecular Properties

• Compound Name: 2-[4-amino-3-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[(Z)-[3-benzyl-4-(4-chlorophenyl)-1,3-oxazol-2-ylidene]amino]acetamide
• PubChem CID: 23660921
• Molecular Formula: C27H23Cl2N7O3
• Molecular Weight: 564.43 g/mol
• Exact Mass: 563.12
• IUPAC Name: 2-[4-amino-3-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[(Z)-[3-benzyl-4-(4-chlorophenyl)-1,3-oxazol-2-ylidene]amino]acetamide
• SMILES: Nn1c(Cc2ccc(Cl)cc2)nn(CC(=O)N/N=c2\occ(-c3ccc(Cl)cc3)n2Cc2ccccc2)c1=O
• InChI: InChI=1S/C27H23Cl2N7O3/c28-21-10-6-18(7-11-21)14-24-33-35(27(38)36(24)30)16-25(37)31-32-26-34(15-19-4-2-1-3-5-19)23(17-39-26)20-8-12-22(29)13-9-20/h1-13,17H,14-16,30H2,(H,31,37)/b32-26-
• InChIKey: AGIDRSFSCCNVHK-FSRJSHLRSA-N
• XLogP: 3.40
• TPSA: 125.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.43
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[(Z)-[3-benzyl-4-(4-chlorophenyl)-1,3-oxazol-2-ylidene]amino]acetamide?

The IUPAC name of 2-[4-amino-3-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[(Z)-[3-benzyl-4-(4-chlorophenyl)-1,3-oxazol-2-ylidene]amino]acetamide (CID 23660921) is 2-[4-amino-3-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[(Z)-[3-benzyl-4-(4-chlorophenyl)-1,3-oxazol-2-ylidene]amino]acetamide.

What is the SMILES notation for 2-[4-amino-3-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[(Z)-[3-benzyl-4-(4-chlorophenyl)-1,3-oxazol-2-ylidene]amino]acetamide?

The canonical SMILES for 2-[4-amino-3-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[(Z)-[3-benzyl-4-(4-chlorophenyl)-1,3-oxazol-2-ylidene]amino]acetamide is Nn1c(Cc2ccc(Cl)cc2)nn(CC(=O)N/N=c2\occ(-c3ccc(Cl)cc3)n2Cc2ccccc2)c1=O.

What is the InChIKey of 2-[4-amino-3-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[(Z)-[3-benzyl-4-(4-chlorophenyl)-1,3-oxazol-2-ylidene]amino]acetamide?

The InChIKey is AGIDRSFSCCNVHK-FSRJSHLRSA-N. The full InChI is InChI=1S/C27H23Cl2N7O3/c28-21-10-6-18(7-11-21)14-24-33-35(27(38)36(24)30)16-25(37)31-32-26-34(15-19-4-2-1-3-5-19)23(17-39-26)20-8-12-22(29)13-9-20/h1-13,17H,14-16,30H2,(H,31,37)/b32-26-.

What are the key properties of 2-[4-amino-3-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[(Z)-[3-benzyl-4-(4-chlorophenyl)-1,3-oxazol-2-ylidene]amino]acetamide?

2-[4-amino-3-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[(Z)-[3-benzyl-4-(4-chlorophenyl)-1,3-oxazol-2-ylidene]amino]acetamide has a molecular weight of 564.43 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-3-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[(Z)-[3-benzyl-4-(4-chlorophenyl)-1,3-oxazol-2-ylidene]amino]acetamide is sourced from PubChem (CID 23660921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).