2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide

C24H17Cl4N5OS — CID 4505896

About 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide

2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide (PubChem CID 4505896) has the molecular formula C24H17Cl4N5OS and a molecular weight of 565.31 g/mol. Its IUPAC name is 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide
• PubChem CID: 4505896
• Molecular Formula: C24H17Cl4N5OS
• Molecular Weight: 565.31 g/mol
• Exact Mass: 562.99
• IUPAC Name: 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide
• SMILES: CC(=NNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H17Cl4N5OS/c1-14(16-4-11-20(27)21(28)12-16)29-30-22(34)13-35-24-32-31-23(15-2-5-17(25)6-3-15)33(24)19-9-7-18(26)8-10-19/h2-12H,13H2,1H3,(H,30,34)
• InChIKey: DIRVTZDXEQRHLF-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.31
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide?

The IUPAC name of 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide (CID 4505896) is 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide.

What is the SMILES notation for 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide?

The canonical SMILES for 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide is CC(=NNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide?

The InChIKey is DIRVTZDXEQRHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl4N5OS/c1-14(16-4-11-20(27)21(28)12-16)29-30-22(34)13-35-24-32-31-23(15-2-5-17(25)6-3-15)33(24)19-9-7-18(26)8-10-19/h2-12H,13H2,1H3,(H,30,34).

What are the key properties of 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide?

2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide has a molecular weight of 565.31 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 4505896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).