[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-anilino-2-oxopropanimidothioate

C23H17Cl2N5OS — CID 6506095

About [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-anilino-2-oxopropanimidothioate

[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-anilino-2-oxopropanimidothioate (PubChem CID 6506095) has the molecular formula C23H17Cl2N5OS and a molecular weight of 482.40 g/mol. Its IUPAC name is [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-anilino-2-oxopropanimidothioate.

Molecular Properties

• Compound Name: [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-anilino-2-oxopropanimidothioate
• PubChem CID: 6506095
• Molecular Formula: C23H17Cl2N5OS
• Molecular Weight: 482.40 g/mol
• Exact Mass: 481.05
• IUPAC Name: [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-anilino-2-oxopropanimidothioate
• SMILES: CC(=O)/C(=N/Nc1ccccc1)Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1
• InChI: InChI=1S/C23H17Cl2N5OS/c1-15(31)22(28-26-17-8-4-2-5-9-17)32-23-29-27-21(19-13-12-16(24)14-20(19)25)30(23)18-10-6-3-7-11-18/h2-14,26H,1H3/b28-22-
• InChIKey: RVWIMCGZVBMTRT-SLMZUGIISA-N
• XLogP: 6.35
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.40
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-anilino-2-oxopropanimidothioate?

The IUPAC name of [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-anilino-2-oxopropanimidothioate (CID 6506095) is [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-anilino-2-oxopropanimidothioate.

What is the SMILES notation for [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-anilino-2-oxopropanimidothioate?

The canonical SMILES for [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-anilino-2-oxopropanimidothioate is CC(=O)/C(=N/Nc1ccccc1)Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1.

What is the InChIKey of [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-anilino-2-oxopropanimidothioate?

The InChIKey is RVWIMCGZVBMTRT-SLMZUGIISA-N. The full InChI is InChI=1S/C23H17Cl2N5OS/c1-15(31)22(28-26-17-8-4-2-5-9-17)32-23-29-27-21(19-13-12-16(24)14-20(19)25)30(23)18-10-6-3-7-11-18/h2-14,26H,1H3/b28-22-.

What are the key properties of [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-anilino-2-oxopropanimidothioate?

[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-anilino-2-oxopropanimidothioate has a molecular weight of 482.40 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl] (1Z)-N-anilino-2-oxopropanimidothioate is sourced from PubChem (CID 6506095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).