2-(2,4-dichlorophenoxy)-N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]acetamide

C23H16Cl2N6O4S — CID 126199910

About 2-(2,4-dichlorophenoxy)-N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]acetamide

2-(2,4-dichlorophenoxy)-N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]acetamide (PubChem CID 126199910) has the molecular formula C23H16Cl2N6O4S and a molecular weight of 543.39 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenoxy)-N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]acetamide
• PubChem CID: 126199910
• Molecular Formula: C23H16Cl2N6O4S
• Molecular Weight: 543.39 g/mol
• Exact Mass: 542.03
• IUPAC Name: 2-(2,4-dichlorophenoxy)-N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]acetamide
• SMILES: O=C(COc1ccc(Cl)cc1Cl)N/N=C\c1ccc(Sc2n[nH]c(-c3ccccc3)n2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H16Cl2N6O4S/c24-16-7-8-19(17(25)11-16)35-13-21(32)28-26-12-14-6-9-20(18(10-14)31(33)34)36-23-27-22(29-30-23)15-4-2-1-3-5-15/h1-12H,13H2,(H,28,32)(H,27,29,30)/b26-12-
• InChIKey: LDSRILDQDMFMJY-ZRGSRPPYSA-N
• XLogP: 5.37
• TPSA: 135.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.39
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]acetamide (CID 126199910) is 2-(2,4-dichlorophenoxy)-N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]acetamide is O=C(COc1ccc(Cl)cc1Cl)N/N=C\c1ccc(Sc2n[nH]c(-c3ccccc3)n2)c([N+](=O)[O-])c1.

What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]acetamide?

The InChIKey is LDSRILDQDMFMJY-ZRGSRPPYSA-N. The full InChI is InChI=1S/C23H16Cl2N6O4S/c24-16-7-8-19(17(25)11-16)35-13-21(32)28-26-12-14-6-9-20(18(10-14)31(33)34)36-23-27-22(29-30-23)15-4-2-1-3-5-15/h1-12H,13H2,(H,28,32)(H,27,29,30)/b26-12-.

What are the key properties of 2-(2,4-dichlorophenoxy)-N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]acetamide?

2-(2,4-dichlorophenoxy)-N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]acetamide has a molecular weight of 543.39 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenoxy)-N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126199910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).