2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide

C22H17Cl2N5OS2 — CID 6371700

About 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide

2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide (PubChem CID 6371700) has the molecular formula C22H17Cl2N5OS2 and a molecular weight of 502.45 g/mol. Its IUPAC name is 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
• PubChem CID: 6371700
• Molecular Formula: C22H17Cl2N5OS2
• Molecular Weight: 502.45 g/mol
• Exact Mass: 501.03
• IUPAC Name: 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
• SMILES: C/C(=N/NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)c1cccs1
• InChI: InChI=1S/C22H17Cl2N5OS2/c1-14(19-3-2-12-31-19)25-26-20(30)13-32-22-28-27-21(15-4-6-16(23)7-5-15)29(22)18-10-8-17(24)9-11-18/h2-12H,13H2,1H3,(H,26,30)/b25-14-
• InChIKey: GXGOTCPHWJDYHK-QFEZKATASA-N
• XLogP: 5.94
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.45
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(Z)-1-thiophen-2-ylethylideneamino]acetamide?

The IUPAC name of 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide (CID 6371700) is 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide.

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

The canonical SMILES for 2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide is C/C(=N/NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)c1cccs1.

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

The InChIKey is GXGOTCPHWJDYHK-QFEZKATASA-N. The full InChI is InChI=1S/C22H17Cl2N5OS2/c1-14(19-3-2-12-31-19)25-26-20(30)13-32-22-28-27-21(15-4-6-16(23)7-5-15)29(22)18-10-8-17(24)9-11-18/h2-12H,13H2,1H3,(H,26,30)/b25-14-.

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

2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide has a molecular weight of 502.45 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(Z)-1-thiophen-2-ylethylideneamino]acetamide is sourced from PubChem (CID 6371700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).